4-[4-[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]phenyl]azetidin-2-one

C37H38N6O3 — CID 167258536

About 4-[4-[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]phenyl]azetidin-2-one

4-[4-[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]phenyl]azetidin-2-one (PubChem CID 167258536) has the molecular formula C37H38N6O3 and a molecular weight of 614.75 g/mol. Its IUPAC name is 4-[4-[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]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[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]phenyl]azetidin-2-one
• PubChem CID: 167258536
• Molecular Formula: C37H38N6O3
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.30
• IUPAC Name: 4-[4-[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]phenyl]azetidin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc(C6CC(=O)N6)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H38N6O3/c1-20-25-11-13-30(20)43(19-25)37(45)26-14-29-34(32(16-26)46-3)41(2)36(40-29)31-15-24-10-12-27(39-35(24)42(31)18-21-4-5-21)22-6-8-23(9-7-22)28-17-33(44)38-28/h6-10,12,14-16,20-21,25,28,30H,4-5,11,13,17-19H2,1-3H3,(H,38,44)/t20-,25?,28?,30?/m1/s1
• InChIKey: RYLSDRJTDXKIOH-YMZQLKNQSA-N
• XLogP: 6.11
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]phenyl]azetidin-2-one?

The IUPAC name of 4-[4-[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]phenyl]azetidin-2-one (CID 167258536) is 4-[4-[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]phenyl]azetidin-2-one.

What is the SMILES notation for 4-[4-[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]phenyl]azetidin-2-one?

The canonical SMILES for 4-[4-[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]phenyl]azetidin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc(C6CC(=O)N6)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 4-[4-[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]phenyl]azetidin-2-one?

The InChIKey is RYLSDRJTDXKIOH-YMZQLKNQSA-N. The full InChI is InChI=1S/C37H38N6O3/c1-20-25-11-13-30(20)43(19-25)37(45)26-14-29-34(32(16-26)46-3)41(2)36(40-29)31-15-24-10-12-27(39-35(24)42(31)18-21-4-5-21)22-6-8-23(9-7-22)28-17-33(44)38-28/h6-10,12,14-16,20-21,25,28,30H,4-5,11,13,17-19H2,1-3H3,(H,38,44)/t20-,25?,28?,30?/m1/s1.

What are the key properties of 4-[4-[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]phenyl]azetidin-2-one?

4-[4-[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]phenyl]azetidin-2-one has a molecular weight of 614.75 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[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]phenyl]azetidin-2-one is sourced from PubChem (CID 167258536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).