[(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C37H39N5O2 — CID 158503568

About [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 158503568) has the molecular formula C37H39N5O2 and a molecular weight of 585.75 g/mol. Its IUPAC name is [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 158503568
• Molecular Formula: C37H39N5O2
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.31
• IUPAC Name: [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CCC2[C@H]3N)cc2nc(-c3cc4cc(/C=C/c5ccc(C)cc5)ccc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H39N5O2/c1-22-4-6-23(7-5-22)8-9-24-12-14-30-27(16-24)18-32(41(30)20-25-10-11-25)36-39-29-17-28(19-33(44-3)35(29)40(36)2)37(43)42-21-26-13-15-31(42)34(26)38/h4-9,12,14,16-19,25-26,31,34H,10-11,13,15,20-21,38H2,1-3H3/b9-8+/t26-,31?,34+/m1/s1
• InChIKey: JXLMQSUWMIKBJD-RALBUJQFSA-N
• XLogP: 6.65
• TPSA: 78.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 158503568) is [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CCC2[C@H]3N)cc2nc(-c3cc4cc(/C=C/c5ccc(C)cc5)ccc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is JXLMQSUWMIKBJD-RALBUJQFSA-N. The full InChI is InChI=1S/C37H39N5O2/c1-22-4-6-23(7-5-22)8-9-24-12-14-30-27(16-24)18-32(41(30)20-25-10-11-25)36-39-29-17-28(19-33(44-3)35(29)40(36)2)37(43)42-21-26-13-15-31(42)34(26)38/h4-9,12,14,16-19,25-26,31,34H,10-11,13,15,20-21,38H2,1-3H3/b9-8+/t26-,31?,34+/m1/s1.

What are the key properties of [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 585.75 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-[(E)-2-(4-methylphenyl)ethenyl]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 158503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).