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

C27H31ClN2O4 — CID 68585304

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN3CCOCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H31ClN2O4/c1-17-15-22-21(10-9-20(29-22)16-30-11-13-33-14-12-30)24(18-5-7-19(28)8-6-18)23(17)25(26(31)32)34-27(2,3)4/h5-10,15,25H,11-14,16H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyKYHCYMBELLQJMP-VWLOTQADSA-N
MW483.01 g/mol
LogP5.64
Rot. Bonds6

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

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 68585304) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID68585304
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CN3CCOCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H31ClN2O4/c1-17-15-22-21(10-9-20(29-22)16-30-11-13-33-14-12-30)24(18-5-7-19(28)8-6-18)23(17)25(26(31)32)34-27(2,3)4/h5-10,15,25H,11-14,16H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyKYHCYMBELLQJMP-VWLOTQADSA-N
XLogP5.64
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 68585304) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CN3CCOCC3)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-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KYHCYMBELLQJMP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-17-15-22-21(10-9-20(29-22)16-30-11-13-33-14-12-30)24(18-5-7-19(28)8-6-18)23(17)25(26(31)32)34-27(2,3)4/h5-10,15,25H,11-14,16H2,1-4H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 483.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(morpholin-4-ylmethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 68585304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).