[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate

C25H28ClFN4O4 — CID 147705452

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate (PubChem CID 147705452) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 147705452
• Molecular Formula: C25H28ClFN4O4
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.18
• IUPAC Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNCCO)COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C25H28ClFN4O4/c1-31(23(33)10-9-17-7-4-8-21(27)24(17)26)20(15-28-11-12-32)16-35-25(34)30-22-13-18-5-2-3-6-19(18)14-29-22/h2-8,13-14,20,28,32H,9-12,15-16H2,1H3,(H,29,30,34)/t20-/m0/s1
• InChIKey: GTRKDESICSOHHZ-FQEVSTJZSA-N
• XLogP: 3.62
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate (CID 147705452) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNCCO)COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate?

The InChIKey is GTRKDESICSOHHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c1-31(23(33)10-9-17-7-4-8-21(27)24(17)26)20(15-28-11-12-32)16-35-25(34)30-22-13-18-5-2-3-6-19(18)14-29-22/h2-8,13-14,20,28,32H,9-12,15-16H2,1H3,(H,29,30,34)/t20-/m0/s1.

What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate?

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 502.97 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 147705452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).