[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C33H44ClN7O4 — CID 59814490

About [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59814490) has the molecular formula C33H44ClN7O4 and a molecular weight of 638.21 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59814490
• Molecular Formula: C33H44ClN7O4
• Molecular Weight: 638.21 g/mol
• Exact Mass: 637.31
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C33H44ClN7O4/c1-22-18-23(19-27(34)30(22)35)20-29(31(42)39-12-6-25(7-13-39)38-16-10-36-11-17-38)45-33(44)40-14-8-26(9-15-40)41-21-24-4-2-3-5-28(24)37-32(41)43/h2-5,18-19,25-26,29,36H,6-17,20-21,35H2,1H3,(H,37,43)/t29-/m1/s1
• InChIKey: LPIJWSVQVNYZKU-GDLZYMKVSA-N
• XLogP: 3.69
• TPSA: 123.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59814490) is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is LPIJWSVQVNYZKU-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H44ClN7O4/c1-22-18-23(19-27(34)30(22)35)20-29(31(42)39-12-6-25(7-13-39)38-16-10-36-11-17-38)45-33(44)40-14-8-26(9-15-40)41-21-24-4-2-3-5-28(24)37-32(41)43/h2-5,18-19,25-26,29,36H,6-17,20-21,35H2,1H3,(H,37,43)/t29-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 638.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59814490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).