(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H29ClN2O4 — CID 68585908

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N3CCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H29ClN2O4/c1-16-15-21-19(11-12-20(29-21)25(31)30-13-5-6-14-30)23(17-7-9-18(28)10-8-17)22(16)24(26(32)33)34-27(2,3)4/h7-12,15,24H,5-6,13-14H2,1-4H3,(H,32,33)/t24-/m0/s1
InChIKeyHALAXQLCVWXLRQ-DEOSSOPVSA-N
MW480.99 g/mol
LogP6.04
Rot. Bonds5

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 68585908) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID68585908
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)N3CCCC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H29ClN2O4/c1-16-15-21-19(11-12-20(29-21)25(31)30-13-5-6-14-30)23(17-7-9-18(28)10-8-17)22(16)24(26(32)33)34-27(2,3)4/h7-12,15,24H,5-6,13-14H2,1-4H3,(H,32,33)/t24-/m0/s1
InChIKeyHALAXQLCVWXLRQ-DEOSSOPVSA-N
XLogP6.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 68585908) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)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-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(=O)N3CCCC3)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-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HALAXQLCVWXLRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-16-15-21-19(11-12-20(29-21)25(31)30-13-5-6-14-30)23(17-7-9-18(28)10-8-17)22(16)24(26(32)33)34-27(2,3)4/h7-12,15,24H,5-6,13-14H2,1-4H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 480.99 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 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-(pyrrolidine-1-carbonyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 68585908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).