N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C33H36ClN5O3 — CID 173142774

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 173142774) has the molecular formula C33H36ClN5O3 and a molecular weight of 586.14 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• PubChem CID: 173142774
• Molecular Formula: C33H36ClN5O3
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• SMILES: C=CCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1
• InChI: InChI=1S/C33H36ClN5O3/c1-2-16-36-31(40)27-9-5-6-10-29(27)38-18-20-39(21-19-38)33(42)28(22-23-11-13-25(34)14-12-23)37-32(41)30-26-8-4-3-7-24(26)15-17-35-30/h2-14,28,30,35H,1,15-22H2,(H,36,40)(H,37,41)/t28-,30?/m1/s1
• InChIKey: AFZRKBSLMSECKI-KFMIKNBQSA-N
• XLogP: 3.52
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 173142774) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is C=CCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

The InChIKey is AFZRKBSLMSECKI-KFMIKNBQSA-N. The full InChI is InChI=1S/C33H36ClN5O3/c1-2-16-36-31(40)27-9-5-6-10-29(27)38-18-20-39(21-19-38)33(42)28(22-23-11-13-25(34)14-12-23)37-32(41)30-26-8-4-3-7-24(26)15-17-35-30/h2-14,28,30,35H,1,15-22H2,(H,36,40)(H,37,41)/t28-,30?/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 586.14 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 173142774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).