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

C23H25ClN2O3 — CID 56644642

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C23H25ClN2O3/c1-13-12-17-16(10-11-18(25-5)26-17)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)29-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyNDMGOQZSZMPASY-NRFANRHFSA-N
MW412.92 g/mol
LogP5.85
Rot. Bonds5

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

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644642) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644642
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C23H25ClN2O3/c1-13-12-17-16(10-11-18(25-5)26-17)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)29-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyNDMGOQZSZMPASY-NRFANRHFSA-N
XLogP5.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
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-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644642) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)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-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NDMGOQZSZMPASY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-13-12-17-16(10-11-18(25-5)26-17)20(14-6-8-15(24)9-7-14)19(13)21(22(27)28)29-23(2,3)4/h6-12,21H,1-5H3,(H,25,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 412.92 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 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-(methylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).