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

C37H44N6O3 — CID 59490238

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

2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (PubChem CID 59490238) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• PubChem CID: 59490238
• Molecular Formula: C37H44N6O3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35
• IUPAC Name: 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
• SMILES: CCOc1ccc(OCC)c(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C37H44N6O3/c1-4-45-29-15-16-34(46-5-2)33(24-29)36(44)40-28-13-11-26(12-14-28)32-23-27-25-39-37(41-35(27)31-10-7-6-9-30(31)32)38-17-8-18-43-21-19-42(3)20-22-43/h6-7,9-16,24-25,32H,4-5,8,17-23H2,1-3H3,(H,40,44)(H,38,39,41)
• InChIKey: ZLKLOZUDADYGTG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide (CID 59490238) is 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide.

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

The canonical SMILES for 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is CCOc1ccc(OCC)c(C(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)c1.

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

The InChIKey is ZLKLOZUDADYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-4-45-29-15-16-34(46-5-2)33(24-29)36(44)40-28-13-11-26(12-14-28)32-23-27-25-39-37(41-35(27)31-10-7-6-9-30(31)32)38-17-8-18-43-21-19-42(3)20-22-43/h6-7,9-16,24-25,32H,4-5,8,17-23H2,1-3H3,(H,40,44)(H,38,39,41).

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

2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide has a molecular weight of 620.80 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diethoxy-N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide is sourced from PubChem (CID 59490238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).