(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

C29H37N3O2 — CID 25141547

IUPAC(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
SMILESCOc1cccc2c1nc(CCCN(C)CC[C@@]1(O)C[C@H]3CC[C@H]1C=C3c1ccccc1)n2C
InChIInChI=1S/C29H37N3O2/c1-31(17-8-13-27-30-28-25(32(27)2)11-7-12-26(28)34-3)18-16-29(33)20-22-14-15-23(29)19-24(22)21-9-5-4-6-10-21/h4-7,9-12,19,22-23,33H,8,13-18,20H2,1-3H3/t22-,23+,29-/m1/s1
InChIKeyUSXMEFLDCGQHSG-RLPNJSHFSA-N
MW459.63 g/mol
LogP5.08
Rot. Bonds9

About (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 25141547) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID25141547
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
SMILESCOc1cccc2c1nc(CCCN(C)CC[C@@]1(O)C[C@H]3CC[C@H]1C=C3c1ccccc1)n2C
InChIInChI=1S/C29H37N3O2/c1-31(17-8-13-27-30-28-25(32(27)2)11-7-12-26(28)34-3)18-16-29(33)20-22-14-15-23(29)19-24(22)21-9-5-4-6-10-21/h4-7,9-12,19,22-23,33H,8,13-18,20H2,1-3H3/t22-,23+,29-/m1/s1
InChIKeyUSXMEFLDCGQHSG-RLPNJSHFSA-N
XLogP5.08
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 68737469
(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 66877125
(1S,5R,6S)-6-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenylbicyclo[3.2.2]non-8-en-6-ol
CID 25142060
(1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 25143266
[(1S,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90813318
[2-[2-[2-(4-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91040747
[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate
CID 91027015
(1R,8R,12R)-12-[2-[3-(4-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]tricyclo[6.3.2.02,7]trideca-2,4,6-trien-12-ol
CID 46203896
[2-[2-[3-isoquinolin-4-ylpropyl(methyl)amino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91181695
3-(4-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[2-[(1R,2R,4R)-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl]ethyl]propan-1-amine
CID 157351838
2-[2-hydroxy-5-(2-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl]acetic acid
CID 68720523
[2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-methoxyphenyl)-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 91069113

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (CID 25141547) is (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is COc1cccc2c1nc(CCCN(C)CC[C@@]1(O)C[C@H]3CC[C@H]1C=C3c1ccccc1)n2C.
What is the InChIKey of (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is USXMEFLDCGQHSG-RLPNJSHFSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-31(17-8-13-27-30-28-25(32(27)2)11-7-12-26(28)34-3)18-16-29(33)20-22-14-15-23(29)19-24(22)21-9-5-4-6-10-21/h4-7,9-12,19,22-23,33H,8,13-18,20H2,1-3H3/t22-,23+,29-/m1/s1.
What are the key properties of (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?
(1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 459.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 25141547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).