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

C24H27ClN2O3 — CID 56644428

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C24H27ClN2O3/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyYUBDNBPCVYLPFV-QFIPXVFZSA-N
MW426.94 g/mol
LogP5.52
Rot. Bonds6

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

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644428) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644428
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNCc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)cc2n1
InChIInChI=1S/C24H27ClN2O3/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29)/t22-/m0/s1
InChIKeyYUBDNBPCVYLPFV-QFIPXVFZSA-N
XLogP5.52
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.52
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-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644428) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)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-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNCc1ccc2c(-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-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YUBDNBPCVYLPFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-14-12-19-18(11-10-17(27-19)13-26-5)21(15-6-8-16(25)9-7-15)20(14)22(23(28)29)30-24(2,3)4/h6-12,22,26H,13H2,1-5H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 426.94 g/mol, XLogP of 5.52, 6 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-(methylaminomethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).