(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

C35H34N4O3S — CID 156778039

About (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone

(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (PubChem CID 156778039) has the molecular formula C35H34N4O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• PubChem CID: 156778039
• Molecular Formula: C35H34N4O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.24
• IUPAC Name: (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)C4CN(C)C4)cc3)c3cc(-c4ccc5c(c4)CCN(C)C5)cnc32)cc1
• InChI: InChI=1S/C35H34N4O3S/c1-23-4-12-31(13-5-23)43(41,42)39-22-33(24-6-8-25(9-7-24)34(40)30-20-38(3)21-30)32-17-29(18-36-35(32)39)26-10-11-28-19-37(2)15-14-27(28)16-26/h4-13,16-18,22,30H,14-15,19-21H2,1-3H3
• InChIKey: WQGJYQCCMWISET-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The IUPAC name of (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone (CID 156778039) is (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone.

What is the SMILES notation for (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The canonical SMILES for (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)C4CN(C)C4)cc3)c3cc(-c4ccc5c(c4)CCN(C)C5)cnc32)cc1.

What is the InChIKey of (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

The InChIKey is WQGJYQCCMWISET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3S/c1-23-4-12-31(13-5-23)43(41,42)39-22-33(24-6-8-25(9-7-24)34(40)30-20-38(3)21-30)32-17-29(18-36-35(32)39)26-10-11-28-19-37(2)15-14-27(28)16-26/h4-13,16-18,22,30H,14-15,19-21H2,1-3H3.

What are the key properties of (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone?

(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone has a molecular weight of 590.75 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone is sourced from PubChem (CID 156778039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).