(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H27ClN2O3 — CID 56644641

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H27ClN2O3/c1-14-13-19-18(11-12-20(28-19)27-17-9-10-17)22(15-5-7-16(26)8-6-15)21(14)23(24(29)30)31-25(2,3)4/h5-8,11-13,17,23H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyOWWOGEAVFSEGSB-QHCPKHFHSA-N
MW438.96 g/mol
LogP6.38
Rot. Bonds6

About (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644641) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644641
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H27ClN2O3/c1-14-13-19-18(11-12-20(28-19)27-17-9-10-17)22(15-5-7-16(26)8-6-15)21(14)23(24(29)30)31-25(2,3)4/h5-8,11-13,17,23H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyOWWOGEAVFSEGSB-QHCPKHFHSA-N
XLogP6.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-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)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644641) is (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(NC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OWWOGEAVFSEGSB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-14-13-19-18(11-12-20(28-19)27-17-9-10-17)22(15-5-7-16(26)8-6-15)21(14)23(24(29)30)31-25(2,3)4/h5-8,11-13,17,23H,9-10H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 438.96 g/mol, XLogP of 6.38, 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)-2-(cyclopropylamino)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).