[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C38H36N4O2 — CID 145329997

IUPAC[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC4CC2[C@H]43)cc2nc(-c3cc4cc(C5=Cc6ccccc6C5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C38H36N4O2/c1-40-36-30(15-28(18-34(36)44-2)38(43)42-20-29-14-27-17-32(42)35(27)29)39-37(40)33-16-26-13-24(9-10-31(26)41(33)19-21-7-8-21)25-11-22-5-3-4-6-23(22)12-25/h3-6,9-11,13,15-16,18,21,27,29,32,35H,7-8,12,14,17,19-20H2,1-2H3/t27?,29-,32?,35-/m1/s1
InChIKeyMZBOHRZRAHZCML-YYALLVPUSA-N
MW580.73 g/mol
LogP7.19
Rot. Bonds6

About [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329997) has the molecular formula C38H36N4O2 and a molecular weight of 580.73 g/mol. Its IUPAC name is [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID145329997
Molecular FormulaC38H36N4O2
Molecular Weight580.73 g/mol
Exact Mass580.28
IUPAC Name[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC4CC2[C@H]43)cc2nc(-c3cc4cc(C5=Cc6ccccc6C5)ccc4n3CC3CC3)n(C)c12
InChIInChI=1S/C38H36N4O2/c1-40-36-30(15-28(18-34(36)44-2)38(43)42-20-29-14-27-17-32(42)35(27)29)39-37(40)33-16-26-13-24(9-10-31(26)41(33)19-21-7-8-21)25-11-22-5-3-4-6-23(22)12-25/h3-6,9-11,13,15-16,18,21,27,29,32,35H,7-8,12,14,17,19-20H2,1-2H3/t27?,29-,32?,35-/m1/s1
InChIKeyMZBOHRZRAHZCML-YYALLVPUSA-N
XLogP7.19
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 145329997) is [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC4CC2[C@H]43)cc2nc(-c3cc4cc(C5=Cc6ccccc6C5)ccc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is MZBOHRZRAHZCML-YYALLVPUSA-N. The full InChI is InChI=1S/C38H36N4O2/c1-40-36-30(15-28(18-34(36)44-2)38(43)42-20-29-14-27-17-32(42)35(27)29)39-37(40)33-16-26-13-24(9-10-31(26)41(33)19-21-7-8-21)25-11-22-5-3-4-6-23(22)12-25/h3-6,9-11,13,15-16,18,21,27,29,32,35H,7-8,12,14,17,19-20H2,1-2H3/t27?,29-,32?,35-/m1/s1.
What are the key properties of [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 580.73 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).