methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate

C25H25ClF2N4O5 — CID 66622174

About methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate

methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate (PubChem CID 66622174) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
• PubChem CID: 66622174
• Molecular Formula: C25H25ClF2N4O5
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
• SMILES: COC(=O)CCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl
• InChI: InChI=1S/C25H25ClF2N4O5/c1-32(24(34)30-13-16-4-3-5-20(28)23(16)26)19(8-9-22(33)36-2)14-37-25(35)31-21-11-17-10-18(27)7-6-15(17)12-29-21/h3-7,10-12,19H,8-9,13-14H2,1-2H3,(H,30,34)(H,29,31,35)
• InChIKey: PHPZISAJUWINIY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate?

The IUPAC name of methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate (CID 66622174) is methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate.

What is the SMILES notation for methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate?

The canonical SMILES for methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate is COC(=O)CCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl.

What is the InChIKey of methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate?

The InChIKey is PHPZISAJUWINIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-32(24(34)30-13-16-4-3-5-20(28)23(16)26)19(8-9-22(33)36-2)14-37-25(35)31-21-11-17-10-18(27)7-6-15(17)12-29-21/h3-7,10-12,19H,8-9,13-14H2,1-2H3,(H,30,34)(H,29,31,35).

What are the key properties of methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate?

methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate has a molecular weight of 534.95 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate is sourced from PubChem (CID 66622174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).