1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one

C36H44N6O3 — CID 167260242

About 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 167260242) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 167260242
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(=O)C(C)(C)C)C5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H44N6O3/c1-36(2,3)35(44)40-17-24(18-40)25-8-6-7-21-14-28(41(31(21)25)16-20-9-10-20)33-38-26-13-23(15-29(45-5)32(26)39(33)4)34(43)42-19-22-11-12-27(42)30(22)37/h6-8,13-15,20,22,24,27,30H,9-12,16-19,37H2,1-5H3/t22-,27-,30?/m1/s1
• InChIKey: BFZDLDBHMZVLTG-MPCSXZBSSA-N
• XLogP: 5.15
• TPSA: 98.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one (CID 167260242) is 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(=O)C(C)(C)C)C5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is BFZDLDBHMZVLTG-MPCSXZBSSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-36(2,3)35(44)40-17-24(18-40)25-8-6-7-21-14-28(41(31(21)25)16-20-9-10-20)33-38-26-13-23(15-29(45-5)32(26)39(33)4)34(43)42-19-22-11-12-27(42)30(22)37/h6-8,13-15,20,22,24,27,30H,9-12,16-19,37H2,1-5H3/t22-,27-,30?/m1/s1.

What are the key properties of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one?

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 608.79 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 167260242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).