4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

C34H38N6O2 — CID 59490172

About 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide

4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (PubChem CID 59490172) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• PubChem CID: 59490172
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C34H38N6O2/c1-39-18-20-40(21-19-39)17-5-16-35-34-36-23-26-22-31(29-6-3-4-7-30(29)32(26)38-34)24-8-12-27(13-9-24)37-33(41)25-10-14-28(42-2)15-11-25/h3-4,6-15,23,31H,5,16-22H2,1-2H3,(H,37,41)(H,35,36,38)
• InChIKey: IVWXCGZECQKZTO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The IUPAC name of 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (CID 59490172) is 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc1.

What is the InChIKey of 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

The InChIKey is IVWXCGZECQKZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-39-18-20-40(21-19-39)17-5-16-35-34-36-23-26-22-31(29-6-3-4-7-30(29)32(26)38-34)24-8-12-27(13-9-24)37-33(41)25-10-14-28(42-2)15-11-25/h3-4,6-15,23,31H,5,16-22H2,1-2H3,(H,37,41)(H,35,36,38).

What are the key properties of 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide?

4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide has a molecular weight of 562.72 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is sourced from PubChem (CID 59490172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).