6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide

C29H36N6O4 — CID 23533313

About 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide

6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide (PubChem CID 23533313) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide
• PubChem CID: 23533313
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide
• SMILES: CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(=O)c4cc(OC)cc(N5CCN(C)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C29H36N6O4/c1-4-27(37)35-15-13-33(14-16-35)21-7-5-20(6-8-21)30-29(38)24-19-26(36)23-17-22(39-3)18-25(28(23)31-24)34-11-9-32(2)10-12-34/h5-8,17-19H,4,9-16H2,1-3H3,(H,30,38)(H,31,36)
• InChIKey: QCVWHFPZKFNYKN-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide?

The IUPAC name of 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide (CID 23533313) is 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide.

What is the SMILES notation for 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide?

The canonical SMILES for 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(=O)c4cc(OC)cc(N5CCN(C)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide?

The InChIKey is QCVWHFPZKFNYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-4-27(37)35-15-13-33(14-16-35)21-7-5-20(6-8-21)30-29(38)24-19-26(36)23-17-22(39-3)18-25(28(23)31-24)34-11-9-32(2)10-12-34/h5-8,17-19H,4,9-16H2,1-3H3,(H,30,38)(H,31,36).

What are the key properties of 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide?

6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-8-(4-methylpiperazin-1-yl)-4-oxo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1H-quinoline-2-carboxamide is sourced from PubChem (CID 23533313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).