5-[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]-2,3-dihydroisoindol-1-one

C36H36N6O3 — CID 166493893

About 5-[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]-2,3-dihydroisoindol-1-one

5-[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]-2,3-dihydroisoindol-1-one (PubChem CID 166493893) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 5-[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]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[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]-2,3-dihydroisoindol-1-one
• PubChem CID: 166493893
• Molecular Formula: C36H36N6O3
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.28
• IUPAC Name: 5-[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]-2,3-dihydroisoindol-1-one
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H36N6O3/c1-40-33-27(12-24(15-31(33)45-2)36(44)42-18-23-8-10-28(42)32(23)37)39-34(40)30-14-22-6-5-21(13-29(22)41(30)17-19-3-4-19)20-7-9-26-25(11-20)16-38-35(26)43/h5-7,9,11-15,19,23,28,32H,3-4,8,10,16-18,37H2,1-2H3,(H,38,43)/t23-,28-,32-/m1/s1
• InChIKey: WRRISOAPWUFJDO-GGQNZWSISA-N
• XLogP: 5.09
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[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]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[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]-2,3-dihydroisoindol-1-one (CID 166493893) is 5-[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]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[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]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[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]-2,3-dihydroisoindol-1-one is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CNC6=O)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[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]-2,3-dihydroisoindol-1-one?

The InChIKey is WRRISOAPWUFJDO-GGQNZWSISA-N. The full InChI is InChI=1S/C36H36N6O3/c1-40-33-27(12-24(15-31(33)45-2)36(44)42-18-23-8-10-28(42)32(23)37)39-34(40)30-14-22-6-5-21(13-29(22)41(30)17-19-3-4-19)20-7-9-26-25(11-20)16-38-35(26)43/h5-7,9,11-15,19,23,28,32H,3-4,8,10,16-18,37H2,1-2H3,(H,38,43)/t23-,28-,32-/m1/s1.

What are the key properties of 5-[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]-2,3-dihydroisoindol-1-one?

5-[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]-2,3-dihydroisoindol-1-one has a molecular weight of 600.72 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).