Changrolin
PubChem CID: 123775
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| Compound Synonyms | changrolin, 72063-47-9, UNII-XCP7AVW14B, XCP7AVW14B, 2,6-bis(pyrrolidin-1-ylmethyl)-4-(quinazolin-4-ylamino)phenol, BRN 6002123, Phenol, 2,6-bis(1-pyrrolidinylmethyl)-4-(4-quinazolinylamino)-, 2,6-Bis(1-pyrrolidinylmethyl)-4-(4-quinazolinylamino)phenol, DTXSID10222397, 4-(3',5'-Bis((N-pyrrolidinyl)methyl)-4'-hydroxyanilino)quinazoline, 4-(3',5'-bis(N-pyrrolidinyl)methyl)-(4'-hydroxyanilino)quinazoline, 2,6-bis[(pyrrolidin-1-yl)methyl]-4-[(quinazolin-4-yl)amino]phenol, CHEMBL26791, SCHEMBL6375754, DTXCID10144888, Q27293777 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CC(CC3CCCC3)CC(CC3CCCC4CCCCC43)C2)C1 |
| Deep Smiles | OccCNCCCC5))))))cccc6CNCCCC5))))))))Ncncncc6cccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2C(C1)NCNC2NC1CC(CN2CCCC2)CC(CN2CCCC2)C1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-bis(pyrrolidin-1-ylmethyl)-4-(quinazolin-4-ylamino)phenol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H29N5O |
| Scaffold Graph Node Bond Level | c1ccc2c(Nc3cc(CN4CCCC4)cc(CN4CCCC4)c3)ncnc2c1 |
| Inchi Key | ADFVBEOHHMMWBZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | changrolin |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cNc, cO, cnc |
| Compound Name | Changrolin |
| Exact Mass | 403.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.237 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 403.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H29N5O/c30-23-18(15-28-9-3-4-10-28)13-20(14-19(23)16-29-11-5-6-12-29)27-24-21-7-1-2-8-22(21)25-17-26-24/h1-2,7-8,13-14,17,30H,3-6,9-12,15-16H2,(H,25,26,27) |
| Smiles | C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)NC4=NC=NC5=CC=CC=C54 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7554424