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

C34H36N4O3S — CID 155777504

About N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155777504) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 155777504
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: CN1CCC(c2ccc(C3=CC(C)(S(=O)(=O)n4cc(-c5ccc(C(=O)N(C)C)cc5)c5cccnc54)CC=C3)cc2)C1
• InChI: InChI=1S/C34H36N4O3S/c1-34(18-5-7-28(21-34)24-9-11-25(12-10-24)29-17-20-37(4)22-29)42(40,41)38-23-31(30-8-6-19-35-32(30)38)26-13-15-27(16-14-26)33(39)36(2)3/h5-16,19,21,23,29H,17-18,20,22H2,1-4H3
• InChIKey: UBAPNQLWZWDDON-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	5.80
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-methylpyrrolidin-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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155777504) is N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCC(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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is UBAPNQLWZWDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-34(18-5-7-28(21-34)24-9-11-25(12-10-24)29-17-20-37(4)22-29)42(40,41)38-23-31(30-8-6-19-35-32(30)38)26-13-15-27(16-14-26)33(39)36(2)3/h5-16,19,21,23,29H,17-18,20,22H2,1-4H3.

What are the key properties of N,N-dimethyl-4-[1-[1-methyl-3-[4-(1-methylpyrrolidin-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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 580.75 g/mol, XLogP of 5.80, 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-methylpyrrolidin-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155777504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).