methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate

C35H39N7O3 — CID 59490184

About methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate

methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate (PubChem CID 59490184) has the molecular formula C35H39N7O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate
• PubChem CID: 59490184
• Molecular Formula: C35H39N7O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.31
• IUPAC Name: methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)Nc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1
• InChI: InChI=1S/C35H39N7O3/c1-41-18-20-42(21-19-41)17-7-16-36-34-37-23-25-22-30(27-8-3-4-9-28(27)32(25)40-34)24-12-14-26(15-13-24)38-35(44)39-31-11-6-5-10-29(31)33(43)45-2/h3-6,8-15,23,30H,7,16-22H2,1-2H3,(H,36,37,40)(H2,38,39,44)
• InChIKey: ZGOHGYMHODSVJW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate?

The IUPAC name of methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate (CID 59490184) is methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate.

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

The canonical SMILES for methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1.

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

The InChIKey is ZGOHGYMHODSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3/c1-41-18-20-42(21-19-41)17-7-16-36-34-37-23-25-22-30(27-8-3-4-9-28(27)32(25)40-34)24-12-14-26(15-13-24)38-35(44)39-31-11-6-5-10-29(31)33(43)45-2/h3-6,8-15,23,30H,7,16-22H2,1-2H3,(H,36,37,40)(H2,38,39,44).

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

methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 605.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 59490184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).