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

C29H37N3O2 — CID 68737469

IUPAC(4S)-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)CCC1(O)C[C@@H]3CCC1C=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?/m0/s1
InChIKeyUSXMEFLDCGQHSG-JGXGTMRVSA-N
MW459.63 g/mol
LogP5.08
Rot. Bonds9

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

(4S)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 68737469) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (4S)-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(4S)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID68737469
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(4S)-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)CCC1(O)C[C@@H]3CCC1C=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?/m0/s1
InChIKeyUSXMEFLDCGQHSG-JGXGTMRVSA-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

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Frequently Asked Questions

What is the IUPAC name of (4S)-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 (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) is (4S)-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 (4S)-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 (4S)-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)CCC1(O)C[C@@H]3CCC1C=C3c1ccccc1)n2C.
What is the InChIKey of (4S)-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-JGXGTMRVSA-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?/m0/s1.
What are the key properties of (4S)-2-[2-[3-(4-methoxy-1-methylbenzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?
(4S)-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 (4S)-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 68737469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).