[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H36N6O2S — CID 166494386

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494386) has the molecular formula C34H36N6O2S and a molecular weight of 592.77 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494386
• Molecular Formula: C34H36N6O2S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.26
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(SC)nc5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H36N6O2S/c1-38-32-25(12-24(15-29(32)42-2)34(41)40-18-23-8-10-26(40)31(23)35)37-33(38)28-14-21-7-6-20(22-9-11-30(43-3)36-16-22)13-27(21)39(28)17-19-4-5-19/h6-7,9,11-16,19,23,26,31H,4-5,8,10,17-18,35H2,1-3H3/t23?,26?,31-/m1/s1
• InChIKey: UTJJZCTYKITQHX-RVRFFIBDSA-N
• XLogP: 5.96
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494386) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(SC)nc5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is UTJJZCTYKITQHX-RVRFFIBDSA-N. The full InChI is InChI=1S/C34H36N6O2S/c1-38-32-25(12-24(15-29(32)42-2)34(41)40-18-23-8-10-26(40)31(23)35)37-33(38)28-14-21-7-6-20(22-9-11-30(43-3)36-16-22)13-27(21)39(28)17-19-4-5-19/h6-7,9,11-16,19,23,26,31H,4-5,8,10,17-18,35H2,1-3H3/t23?,26?,31-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 592.77 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(6-methylsulfanyl-3-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).