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

C34H45ClN6O4 — CID 59814600

About [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-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-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 59814600) has the molecular formula C34H45ClN6O4 and a molecular weight of 637.23 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-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-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59814600
• Molecular Formula: C34H45ClN6O4
• Molecular Weight: 637.23 g/mol
• Exact Mass: 636.32
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-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(N3CCCCC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C34H45ClN6O4/c1-23-19-24(20-28(35)31(23)36)21-30(32(42)39-15-9-26(10-16-39)38-13-5-2-6-14-38)45-34(44)40-17-11-27(12-18-40)41-22-25-7-3-4-8-29(25)37-33(41)43/h3-4,7-8,19-20,26-27,30H,2,5-6,9-18,21-22,36H2,1H3,(H,37,43)/t30-/m1/s1
• InChIKey: ISUKFAUIVZVXCH-SSEXGKCCSA-N
• XLogP: 5.27
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.23
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-piperidin-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-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 59814600) is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-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-piperidin-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-piperidin-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(N3CCCCC3)CC2)cc(Cl)c1N.

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

The InChIKey is ISUKFAUIVZVXCH-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45ClN6O4/c1-23-19-24(20-28(35)31(23)36)21-30(32(42)39-15-9-26(10-16-39)38-13-5-2-6-14-38)45-34(44)40-17-11-27(12-18-40)41-22-25-7-3-4-8-29(25)37-33(41)43/h3-4,7-8,19-20,26-27,30H,2,5-6,9-18,21-22,36H2,1H3,(H,37,43)/t30-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-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-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 637.23 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59814600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).