3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one

C33H38N6O3 — CID 175916228

About 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one

3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one (PubChem CID 175916228) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one
• PubChem CID: 175916228
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C3(C)CCN(C)C3=O)c12
• InChI: InChI=1S/C33H38N6O3/c1-33(12-13-36(2)32(33)41)39-29-23(14-22(16-27(29)42-3)31(40)38-18-21-10-11-25(38)28(21)34)35-30(39)26-15-20-6-4-5-7-24(20)37(26)17-19-8-9-19/h4-7,14-16,19,21,25,28H,8-13,17-18,34H2,1-3H3/t21?,25?,28-,33?/m1/s1
• InChIKey: OUUOIRKBTMEBHE-ZDHNXDGCSA-N
• XLogP: 4.22
• TPSA: 98.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one (CID 175916228) is 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one.

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

The canonical SMILES for 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C3(C)CCN(C)C3=O)c12.

What is the InChIKey of 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one?

The InChIKey is OUUOIRKBTMEBHE-ZDHNXDGCSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-33(12-13-36(2)32(33)41)39-29-23(14-22(16-27(29)42-3)31(40)38-18-21-10-11-25(38)28(21)34)35-30(39)26-15-20-6-4-5-7-24(20)37(26)17-19-8-9-19/h4-7,14-16,19,21,25,28H,8-13,17-18,34H2,1-3H3/t21?,25?,28-,33?/m1/s1.

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

3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one has a molecular weight of 566.71 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]-1,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 175916228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).