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

C35H44ClN7O3 — CID 59814612

About N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 59814612) has the molecular formula C35H44ClN7O3 and a molecular weight of 646.24 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 59814612
• Molecular Formula: C35H44ClN7O3
• Molecular Weight: 646.24 g/mol
• Exact Mass: 645.32
• IUPAC Name: N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: C#Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C35H44ClN7O3/c1-2-25-20-24(21-29(36)32(25)37)22-31(33(44)41-16-10-27(11-17-41)40-14-6-3-7-15-40)39-34(45)42-18-12-28(13-19-42)43-23-26-8-4-5-9-30(26)38-35(43)46/h1,4-5,8-9,20-21,27-28,31H,3,6-7,10-19,22-23,37H2,(H,38,46)(H,39,45)/t31-/m1/s1
• InChIKey: ZWAIXUHDUOTTDW-WJOKGBTCSA-N
• XLogP: 4.51
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.24
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 59814612) is N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is C#Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(Cl)c1N.

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

The InChIKey is ZWAIXUHDUOTTDW-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44ClN7O3/c1-2-25-20-24(21-29(36)32(25)37)22-31(33(44)41-16-10-27(11-17-41)40-14-6-3-7-15-40)39-34(45)42-18-12-28(13-19-42)43-23-26-8-4-5-9-30(26)38-35(43)46/h1,4-5,8-9,20-21,27-28,31H,3,6-7,10-19,22-23,37H2,(H,38,46)(H,39,45)/t31-/m1/s1.

What are the key properties of N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 646.24 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59814612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).