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

C37H44N6O4 — CID 158955721

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

N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 158955721) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 158955721
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc(CC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc(OC)c1OC
• InChI: InChI=1S/C37H44N6O4/c1-42-16-18-43(19-17-42)15-7-14-38-37-39-24-27-23-31(29-8-5-6-9-30(29)35(27)41-37)26-10-12-28(13-11-26)40-34(44)22-25-20-32(45-2)36(47-4)33(21-25)46-3/h5-6,8-13,20-21,24,31H,7,14-19,22-23H2,1-4H3,(H,40,44)(H,38,39,41)
• InChIKey: CZTLMVUHCHXGFE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 158955721) is N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)cc(OC)c1OC.

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

The InChIKey is CZTLMVUHCHXGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-42-16-18-43(19-17-42)15-7-14-38-37-39-24-27-23-31(29-8-5-6-9-30(29)35(27)41-37)26-10-12-28(13-11-26)40-34(44)22-25-20-32(45-2)36(47-4)33(21-25)46-3/h5-6,8-13,20-21,24,31H,7,14-19,22-23H2,1-4H3,(H,40,44)(H,38,39,41).

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

N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 636.80 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 158955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).