methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate

C35H42N6O4 — CID 170692512

About methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate

methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate (PubChem CID 170692512) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate
• PubChem CID: 170692512
• Molecular Formula: C35H42N6O4
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.33
• IUPAC Name: methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2cccc3cc(-c4nc5cc(C(=O)N6C[C@H]7CC[C@@H]6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c23)CC1
• InChI: InChI=1S/C35H42N6O4/c1-38-32-26(15-24(17-29(32)44-2)34(42)41-19-23-9-10-27(41)30(23)36)37-33(38)28-16-22-5-4-6-25(31(22)40(28)18-20-7-8-20)21-11-13-39(14-12-21)35(43)45-3/h4-6,15-17,20-21,23,27,30H,7-14,18-19,36H2,1-3H3/t23-,27-,30-/m1/s1
• InChIKey: YQNVTTRXMSHIMF-CMSWSFRRSA-N
• XLogP: 5.12
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate (CID 170692512) is methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2cccc3cc(-c4nc5cc(C(=O)N6C[C@H]7CC[C@@H]6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c23)CC1.

What is the InChIKey of methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate?

The InChIKey is YQNVTTRXMSHIMF-CMSWSFRRSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-38-32-26(15-24(17-29(32)44-2)34(42)41-19-23-9-10-27(41)30(23)36)37-33(38)28-16-22-5-4-6-25(31(22)40(28)18-20-7-8-20)21-11-13-39(14-12-21)35(43)45-3/h4-6,15-17,20-21,23,27,30H,7-14,18-19,36H2,1-3H3/t23-,27-,30-/m1/s1.

What are the key properties of methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate?

methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate has a molecular weight of 610.76 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170692512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).