1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one

C38H41N7O4 — CID 167258565

About 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one

1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one (PubChem CID 167258565) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one
• PubChem CID: 167258565
• Molecular Formula: C38H41N7O4
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.32
• IUPAC Name: 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc(N6CCC(O)C6=O)c(C)n5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C38H41N7O4/c1-20-24-8-11-29(20)45(19-24)37(47)25-15-28-34(33(17-25)49-4)42(3)36(41-28)31-16-23-7-9-27(40-35(23)44(31)18-22-5-6-22)26-10-12-30(21(2)39-26)43-14-13-32(46)38(43)48/h7,9-10,12,15-17,20,22,24,29,32,46H,5-6,8,11,13-14,18-19H2,1-4H3/t20-,24?,29?,32?/m1/s1
• InChIKey: VCGHSLDWFFSZAO-MPABBXKLSA-N
• XLogP: 5.35
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one?

The IUPAC name of 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one (CID 167258565) is 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one.

What is the SMILES notation for 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one?

The canonical SMILES for 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc(N6CCC(O)C6=O)c(C)n5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one?

The InChIKey is VCGHSLDWFFSZAO-MPABBXKLSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-20-24-8-11-29(20)45(19-24)37(47)25-15-28-34(33(17-25)49-4)42(3)36(41-28)31-16-23-7-9-27(40-35(23)44(31)18-22-5-6-22)26-10-12-30(21(2)39-26)43-14-13-32(46)38(43)48/h7,9-10,12,15-17,20,22,24,29,32,46H,5-6,8,11,13-14,18-19H2,1-4H3/t20-,24?,29?,32?/m1/s1.

What are the key properties of 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one?

1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 659.79 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 167258565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).