[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane

C27H33ClFN3O6 — CID 158940402

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane (PubChem CID 158940402) has the molecular formula C27H33ClFN3O6 and a molecular weight of 550.03 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
• PubChem CID: 158940402
• Molecular Formula: C27H33ClFN3O6
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.20
• IUPAC Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
• SMILES: C.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](COC[C@@H](O)CO)COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C26H29ClFN3O6.CH4/c1-31(24(34)10-9-17-7-4-8-22(28)25(17)27)20(14-36-16-21(33)13-32)15-37-26(35)30-23-11-18-5-2-3-6-19(18)12-29-23;/h2-8,11-12,20-21,32-33H,9-10,13-16H2,1H3,(H,29,30,35);1H4/t20-,21-;/m0./s1
• InChIKey: JKECTZBKQJLJRU-GUTACTQSSA-N
• XLogP: 4.04
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane (CID 158940402) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane.

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

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

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

The InChIKey is JKECTZBKQJLJRU-GUTACTQSSA-N. The full InChI is InChI=1S/C26H29ClFN3O6.CH4/c1-31(24(34)10-9-17-7-4-8-22(28)25(17)27)20(14-36-16-21(33)13-32)15-37-26(35)30-23-11-18-5-2-3-6-19(18)12-29-23;/h2-8,11-12,20-21,32-33H,9-10,13-16H2,1H3,(H,29,30,35);1H4/t20-,21-;/m0./s1.

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

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane has a molecular weight of 550.03 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane is sourced from PubChem (CID 158940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).