Pakistanamine
PubChem CID: 193238
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| Compound Synonyms | Pakistanamine, 36506-66-8, 2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one, Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, 2'-(4-((6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-10,11-dimethoxy-5-methylspiro(5-azatricyclo(6.3.1.04,12)dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene)-1'-one, DTXSID70957810, 3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CC1CC1CCC(CC3CCCC4CCCCC43)CC1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CCNC6Ccccccc6))OC=CCC=CC6=O))))CCcc5cOC))cOC))cc6CCN%10C))))))))))))))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Proaporphines |
| Scaffold Graph Node Level | OC1CCC2(CC3NCCC4CCCC2C43)CC1OC1CCC(CC2NCCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2'-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(C=C1Oc1ccc(CC3NCCc4ccccc43)cc1)CC1NCCc3cccc2c31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAFYZOROUCWFHK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3947368421052631 |
| Logs | -3.429 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.471 |
| Synonyms | pakistanamine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOC1=CCC=CC1=O |
| Compound Name | Pakistanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.293089617391306 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Baluchistanica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Orthobotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Valdiviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all