N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide

C28H32ClFN6O4 — CID 141232649

About N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide

N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide (PubChem CID 141232649) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide
• PubChem CID: 141232649
• Molecular Formula: C28H32ClFN6O4
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CCC(=O)N1CCNCC1)CON(C=O)c1cc2ccccc2cn1
• InChI: InChI=1S/C28H32ClFN6O4/c1-20(38)36(33-17-23-7-4-8-25(30)28(23)29)24(9-10-27(39)34-13-11-31-12-14-34)18-40-35(19-37)26-15-21-5-2-3-6-22(21)16-32-26/h2-8,15-16,19,24,31,33H,9-14,17-18H2,1H3/t24-/m1/s1
• InChIKey: VVMWRCMZSQCANF-XMMPIXPASA-N
• XLogP: 3.06
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide?

The IUPAC name of N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide (CID 141232649) is N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide.

What is the SMILES notation for N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide?

The canonical SMILES for N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CCC(=O)N1CCNCC1)CON(C=O)c1cc2ccccc2cn1.

What is the InChIKey of N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide?

The InChIKey is VVMWRCMZSQCANF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-20(38)36(33-17-23-7-4-8-25(30)28(23)29)24(9-10-27(39)34-13-11-31-12-14-34)18-40-35(19-37)26-15-21-5-2-3-6-22(21)16-32-26/h2-8,15-16,19,24,31,33H,9-14,17-18H2,1H3/t24-/m1/s1.

What are the key properties of N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide?

N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide has a molecular weight of 571.05 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-isoquinolin-3-ylformamide is sourced from PubChem (CID 141232649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).