3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid

C31H34N4O3 — CID 161345451

About 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid

3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 161345451) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid
• PubChem CID: 161345451
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid
• SMILES: Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2c(c1)C=C(C(=O)O)C2
• InChI: InChI=1S/C31H34N4O3/c1-21-3-4-23(13-27(21)18-32-28-16-25-15-26(31(37)38)17-29(25)33-19-28)14-30(36)24-7-5-22(6-8-24)20-35-11-9-34(2)10-12-35/h3-8,13,15-16,19,32H,9-12,14,17-18,20H2,1-2H3,(H,37,38)
• InChIKey: VNFPDPPTEFMYEV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid?

The IUPAC name of 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid (CID 161345451) is 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2c(c1)C=C(C(=O)O)C2.

What is the InChIKey of 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid?

The InChIKey is VNFPDPPTEFMYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-21-3-4-23(13-27(21)18-32-28-16-25-15-26(31(37)38)17-29(25)33-19-28)14-30(36)24-7-5-22(6-8-24)20-35-11-9-34(2)10-12-35/h3-8,13,15-16,19,32H,9-12,14,17-18,20H2,1-2H3,(H,37,38).

What are the key properties of 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid?

3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]phenyl]methylamino]-7H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 161345451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).