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

C28H28ClN3O3 — CID 56645055

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NCc3ccncc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H28ClN3O3/c1-17-15-22-21(9-10-23(32-22)31-16-18-11-13-30-14-12-18)25(19-5-7-20(29)8-6-19)24(17)26(27(33)34)35-28(2,3)4/h5-15,26H,16H2,1-4H3,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyUZTAEAILIPGFEH-SANMLTNESA-N
MW490.00 g/mol
LogP6.81
Rot. Bonds7

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

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56645055) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56645055
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(NCc3ccncc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H28ClN3O3/c1-17-15-22-21(9-10-23(32-22)31-16-18-11-13-30-14-12-18)25(19-5-7-20(29)8-6-19)24(17)26(27(33)34)35-28(2,3)4/h5-15,26H,16H2,1-4H3,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyUZTAEAILIPGFEH-SANMLTNESA-N
XLogP6.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56645055) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(NCc3ccncc3)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-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UZTAEAILIPGFEH-SANMLTNESA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-17-15-22-21(9-10-23(32-22)31-16-18-11-13-30-14-12-18)25(19-5-7-20(29)8-6-19)24(17)26(27(33)34)35-28(2,3)4/h5-15,26H,16H2,1-4H3,(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 490.00 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 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-(pyridin-4-ylmethylamino)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56645055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).