(-)-Verapamil
PubChem CID: 92305
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| Compound Synonyms | (-)-verapamil, 36622-29-4, (S)-VERAPAMIL, (S)-(-)-verapamil, (S) Verapamil, (-)-(S)-verapamil, CHEMBL36148, (S)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile, CHEBI:77736, (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile, 9P7619E627, (2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile, (-)-3-(3,4-dimethoxyphenyl)-6-[(5,6-dimethoxyphenethyl)methylamino]hexane-3-carbonitrile, s-verapamil, verapamil-s, 4YH, Tocris-0654, starbld0017717, Lopac-V-4629, CAS-152-11-4, NCIMech_000868, VERAPAMIL, (-)-, BIDD:GT0587, SCHEMBL14874635, SGTNSNPWRIOYBX-MHZLTWQESA-N, DTXSID301017708, UNII-9P7619E627, VERAPAMIL (S)-FORM [MI], 2-(3,4-dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile, EINECS 253-133-3, BDBM50005628, NCGC00016083-01, NCGC00016083-02, NCGC00016083-03, NCGC00016083-12, NCGC00016412-01, NCGC00024710-01, NCGC00686699-01, Q27147328, (-)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile, 2-(3,4-Dimethoxy-phenyl)-5-{[2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amino}-2-isopropyl-pentanenitrile(verapamil), BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (.ALPHA.S)-, BENZENEACETONITRILE, .ALPHA.-(3-((2-(3,4-DIMETHOXYPHENYL)ETHYL)METHYLAMINO)PROPYL)-3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)-, (S)-, Benzeneacetonitrile, alpha-(3((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-alpha(1-methylethyl)-, (alpha,S)- |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., P08183, P33527, P16473, P33261, P28482, P15917, P08482, P08684, P11712, O15296, P05177, O94782, Q99700, Q9NUW8 |
| Iupac Name | (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile |
| Prediction Hob | 0.0 |
| Target Id | NPT668, NPT210, NPT213, NPT282, NPT109, NPT212, NPT208 |
| Xlogp | 3.8 |
| Molecular Formula | C27H38N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGTNSNPWRIOYBX-MHZLTWQESA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.523 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.132 |
| Compound Name | (-)-Verapamil |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.45737910909091 |
| Inchi | InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 |
| Smiles | CC(C)[C@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all