N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

C35H38N4O3S — CID 155777264

About N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155777264) has the molecular formula C35H38N4O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 155777264
• Molecular Formula: C35H38N4O3S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.27
• IUPAC Name: N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: CN1CCCC(c2ccc(C3=CC(C)(S(=O)(=O)n4cc(-c5ccc(C(=O)N(C)C)cc5)c5cccnc54)CC=C3)cc2)C1
• InChI: InChI=1S/C35H38N4O3S/c1-35(19-5-8-29(22-35)25-11-13-26(14-12-25)30-9-7-21-38(4)23-30)43(41,42)39-24-32(31-10-6-20-36-33(31)39)27-15-17-28(18-16-27)34(40)37(2)3/h5-6,8,10-18,20,22,24,30H,7,9,19,21,23H2,1-4H3
• InChIKey: YWKMBGFGIOLDRM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155777264) is N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCCC(c2ccc(C3=CC(C)(S(=O)(=O)n4cc(-c5ccc(C(=O)N(C)C)cc5)c5cccnc54)CC=C3)cc2)C1.

What is the InChIKey of N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is YWKMBGFGIOLDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3S/c1-35(19-5-8-29(22-35)25-11-13-26(14-12-25)30-9-7-21-38(4)23-30)43(41,42)39-24-32(31-10-6-20-36-33(31)39)27-15-17-28(18-16-27)34(40)37(2)3/h5-6,8,10-18,20,22,24,30H,7,9,19,21,23H2,1-4H3.

What are the key properties of N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 594.78 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpiperidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155777264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).