N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide

C30H36ClFN6O5 — CID 87078939

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide (PubChem CID 87078939) has the molecular formula C30H36ClFN6O5 and a molecular weight of 615.11 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
• PubChem CID: 87078939
• Molecular Formula: C30H36ClFN6O5
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.24
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(CCO)CC1)CON(C=O)c1cc2ccccc2cn1
• InChI: InChI=1S/C30H36ClFN6O5/c1-22(41)38(34-19-25-7-4-8-27(32)30(25)31)26(9-10-29(42)36-13-11-35(12-14-36)15-16-39)20-43-37(21-40)28-17-23-5-2-3-6-24(23)18-33-28/h2-8,17-18,21,26,34,39H,9-16,19-20H2,1H3/t26-/m0/s1
• InChIKey: ZSEKBUDDJCQMRO-SANMLTNESA-N
• XLogP: 2.76
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide (CID 87078939) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(CCO)CC1)CON(C=O)c1cc2ccccc2cn1.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?

The InChIKey is ZSEKBUDDJCQMRO-SANMLTNESA-N. The full InChI is InChI=1S/C30H36ClFN6O5/c1-22(41)38(34-19-25-7-4-8-27(32)30(25)31)26(9-10-29(42)36-13-11-35(12-14-36)15-16-39)20-43-37(21-40)28-17-23-5-2-3-6-24(23)18-33-28/h2-8,17-18,21,26,34,39H,9-16,19-20H2,1H3/t26-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide has a molecular weight of 615.11 g/mol, XLogP of 2.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide is sourced from PubChem (CID 87078939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).