(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

C30H39N3O3 — CID 25142060

IUPAC(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
SMILESCOc1ccc(OC)c2[nH]c(CCCN(C)CC[C@@]3(O)C[C@@H]4CCC[C@@H]3C=C4c3ccccc3)nc12
InChIInChI=1S/C30H39N3O3/c1-33(17-8-13-27-31-28-25(35-2)14-15-26(36-3)29(28)32-27)18-16-30(34)20-22-11-7-12-23(30)19-24(22)21-9-5-4-6-10-21/h4-6,9-10,14-15,19,22-23,34H,7-8,11-13,16-18,20H2,1-3H3,(H,31,32)/t22-,23+,30+/m0/s1
InChIKeyCFYCIQQATSAKNR-DDFCPOBKSA-N
MW489.66 g/mol
LogP5.47
Rot. Bonds10

About (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

(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 (PubChem CID 25142060) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25142060
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name(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
SMILESCOc1ccc(OC)c2[nH]c(CCCN(C)CC[C@@]3(O)C[C@@H]4CCC[C@@H]3C=C4c3ccccc3)nc12
InChIInChI=1S/C30H39N3O3/c1-33(17-8-13-27-31-28-25(35-2)14-15-26(36-3)29(28)32-27)18-16-30(34)20-22-11-7-12-23(30)19-24(22)21-9-5-4-6-10-21/h4-6,9-10,14-15,19,22-23,34H,7-8,11-13,16-18,20H2,1-3H3,(H,31,32)/t22-,23+,30+/m0/s1
InChIKeyCFYCIQQATSAKNR-DDFCPOBKSA-N
XLogP5.47
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
[(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
(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-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 90857974
(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,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
(1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol
CID 25143539
(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
(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
CID 68737380
[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,2S,4S)-2-[2-[3-(4-ethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 140551365

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c2[nH]c(CCCN(C)CC[C@@]3(O)C[C@@H]4CCC[C@@H]3C=C4c3ccccc3)nc12.
What is the InChIKey of (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?
The InChIKey is CFYCIQQATSAKNR-DDFCPOBKSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-33(17-8-13-27-31-28-25(35-2)14-15-26(36-3)29(28)32-27)18-16-30(34)20-22-11-7-12-23(30)19-24(22)21-9-5-4-6-10-21/h4-6,9-10,14-15,19,22-23,34H,7-8,11-13,16-18,20H2,1-3H3,(H,31,32)/t22-,23+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.66 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25142060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).