5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid

C30H29FN2O5 — CID 118558137

IUPAC5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESCOc1cccc(-n2c(CCCCC(=O)O)cc3cc(C(=O)N[C@H](C)c4ccc(F)cc4)ccc3c2=O)c1
InChIInChI=1S/C30H29FN2O5/c1-19(20-10-13-23(31)14-11-20)32-29(36)21-12-15-27-22(16-21)17-24(6-3-4-9-28(34)35)33(30(27)37)25-7-5-8-26(18-25)38-2/h5,7-8,10-19H,3-4,6,9H2,1-2H3,(H,32,36)(H,34,35)/t19-/m1/s1
InChIKeyDOKVJJBSEMHNGP-LJQANCHMSA-N
MW516.57 g/mol
LogP5.43
Rot. Bonds10

About 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid

5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 118558137) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
PubChem CID118558137
Molecular FormulaC30H29FN2O5
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
SMILESCOc1cccc(-n2c(CCCCC(=O)O)cc3cc(C(=O)N[C@H](C)c4ccc(F)cc4)ccc3c2=O)c1
InChIInChI=1S/C30H29FN2O5/c1-19(20-10-13-23(31)14-11-20)32-29(36)21-12-15-27-22(16-21)17-24(6-3-4-9-28(34)35)33(30(27)37)25-7-5-8-26(18-25)38-2/h5,7-8,10-19H,3-4,6,9H2,1-2H3,(H,32,36)(H,34,35)/t19-/m1/s1
InChIKeyDOKVJJBSEMHNGP-LJQANCHMSA-N
XLogP5.43
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid (CID 118558137) is 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid is COc1cccc(-n2c(CCCCC(=O)O)cc3cc(C(=O)N[C@H](C)c4ccc(F)cc4)ccc3c2=O)c1.
What is the InChIKey of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid?
The InChIKey is DOKVJJBSEMHNGP-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-19(20-10-13-23(31)14-11-20)32-29(36)21-12-15-27-22(16-21)17-24(6-3-4-9-28(34)35)33(30(27)37)25-7-5-8-26(18-25)38-2/h5,7-8,10-19H,3-4,6,9H2,1-2H3,(H,32,36)(H,34,35)/t19-/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid?
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 516.57 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 118558137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).