6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one

C37H36N6O3 — CID 166494623

About 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one

6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one (PubChem CID 166494623) has the molecular formula C37H36N6O3 and a molecular weight of 612.73 g/mol. Its IUPAC name is 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one
• PubChem CID: 166494623
• Molecular Formula: C37H36N6O3
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.28
• IUPAC Name: 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(=O)[nH]ccc6c5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H36N6O3/c1-41-34-28(14-26(17-32(34)46-2)37(45)43-19-25-8-10-29(43)33(25)38)40-35(41)31-16-24-6-5-22(15-30(24)42(31)18-20-3-4-20)21-7-9-27-23(13-21)11-12-39-36(27)44/h5-7,9,11-17,20,25,29,33H,3-4,8,10,18-19,38H2,1-2H3,(H,39,44)/t25-,29-,33-/m1/s1
• InChIKey: SWPZHPDLUDTPJZ-AJSJLVFWSA-N
• XLogP: 5.68
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one (CID 166494623) is 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(=O)[nH]ccc6c5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one?

The InChIKey is SWPZHPDLUDTPJZ-AJSJLVFWSA-N. The full InChI is InChI=1S/C37H36N6O3/c1-41-34-28(14-26(17-32(34)46-2)37(45)43-19-25-8-10-29(43)33(25)38)40-35(41)31-16-24-6-5-22(15-30(24)42(31)18-20-3-4-20)21-7-9-27-23(13-21)11-12-39-36(27)44/h5-7,9,11-17,20,25,29,33H,3-4,8,10,18-19,38H2,1-2H3,(H,39,44)/t25-,29-,33-/m1/s1.

What are the key properties of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one?

6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one has a molecular weight of 612.73 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166494623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).