[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone

C39H42N6O4 — CID 166017582

About [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone

[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 166017582) has the molecular formula C39H42N6O4 and a molecular weight of 658.80 g/mol. Its IUPAC name is [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 166017582
• Molecular Formula: C39H42N6O4
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.33
• IUPAC Name: [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone
• SMILES: COc1ccccc1C(=O)N1CC(Cn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c32)C1
• InChI: InChI=1S/C39H42N6O4/c1-48-33-10-6-4-8-28(33)39(47)42-18-24(19-42)21-45-36-29(15-27(17-34(36)49-2)38(46)44-22-26-13-14-31(44)35(26)40)41-37(45)32-16-25-7-3-5-9-30(25)43(32)20-23-11-12-23/h3-10,15-17,23-24,26,31,35H,11-14,18-22,40H2,1-2H3/t26-,31-,35-/m1/s1
• InChIKey: UNXQLLRQQLITCZ-WVFBWGQVSA-N
• XLogP: 5.42
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone?

The IUPAC name of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone (CID 166017582) is [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone.

What is the SMILES notation for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone?

The canonical SMILES for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CC(Cn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c32)C1.

What is the InChIKey of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone?

The InChIKey is UNXQLLRQQLITCZ-WVFBWGQVSA-N. The full InChI is InChI=1S/C39H42N6O4/c1-48-33-10-6-4-8-28(33)39(47)42-18-24(19-42)21-45-36-29(15-27(17-34(36)49-2)38(46)44-22-26-13-14-31(44)35(26)40)41-37(45)32-16-25-7-3-5-9-30(25)43(32)20-23-11-12-23/h3-10,15-17,23-24,26,31,35H,11-14,18-22,40H2,1-2H3/t26-,31-,35-/m1/s1.

What are the key properties of [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone?

[3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 658.80 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 166017582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).