(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H29ClN2O4 — CID 56644857

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H29ClN2O4/c1-18-17-24-22(15-16-23(32-24)28(34)33(5)21-9-7-6-8-10-21)26(19-11-13-20(31)14-12-19)25(18)27(29(35)36)37-30(2,3)4/h6-17,27H,1-5H3,(H,35,36)/t27-/m0/s1
InChIKeyHOCPQWZXWUIJJH-MHZLTWQESA-N
MW517.03 g/mol
LogP7.08
Rot. Bonds6

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644857) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644857
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H29ClN2O4/c1-18-17-24-22(15-16-23(32-24)28(34)33(5)21-9-7-6-8-10-21)26(19-11-13-20(31)14-12-19)25(18)27(29(35)36)37-30(2,3)4/h6-17,27H,1-5H3,(H,35,36)/t27-/m0/s1
InChIKeyHOCPQWZXWUIJJH-MHZLTWQESA-N
XLogP7.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644857) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(=O)N(C)c3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HOCPQWZXWUIJJH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-18-17-24-22(15-16-23(32-24)28(34)33(5)21-9-7-6-8-10-21)26(19-11-13-20(31)14-12-19)25(18)27(29(35)36)37-30(2,3)4/h6-17,27H,1-5H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 517.03 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[methyl(phenyl)carbamoyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).