1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone

C34H38N8O3 — CID 167259921

About 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone (PubChem CID 167259921) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone
• PubChem CID: 167259921
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(C)=O)C5)c4n3C)n(Cc3cnn(C)c3)c12
• InChI: InChI=1S/C34H38N8O3/c1-19(43)40-16-24(17-40)25-7-5-6-21-11-28(39(3)31(21)25)33-37-26-10-23(34(44)41-18-22-8-9-27(41)30(22)35)12-29(45-4)32(26)42(33)15-20-13-36-38(2)14-20/h5-7,10-14,22,24,27,30H,8-9,15-18,35H2,1-4H3/t22-,27-,30?/m1/s1
• InChIKey: PFMCYCNMHMNIOW-MPCSXZBSSA-N
• XLogP: 3.49
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone (CID 167259921) is 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone.

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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(C)=O)C5)c4n3C)n(Cc3cnn(C)c3)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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone?

The InChIKey is PFMCYCNMHMNIOW-MPCSXZBSSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-19(43)40-16-24(17-40)25-7-5-6-21-11-28(39(3)31(21)25)33-37-26-10-23(34(44)41-18-22-8-9-27(41)30(22)35)12-29(45-4)32(26)42(33)15-20-13-36-38(2)14-20/h5-7,10-14,22,24,27,30H,8-9,15-18,35H2,1-4H3/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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone?

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone has a molecular weight of 606.73 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(1-methylpyrazol-4-yl)methyl]benzimidazol-2-yl]-1-methylindol-7-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 167259921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).