4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid

C26H31ClN4O4 — CID 20797630

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4cnccn4)CC3)c2c1
InChIInChI=1S/C26H31ClN4O4/c1-35-19-4-5-22-20(15-19)24(21(27)17-30-22)23(32)6-7-26(25(33)34)8-13-31(14-9-26)12-2-3-18-16-28-10-11-29-18/h4-5,10-11,15-17,23,32H,2-3,6-9,12-14H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyQLVHWRASVLTZHY-HSZRJFAPSA-N
MW499.01 g/mol
LogP4.30
Rot. Bonds10

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid (PubChem CID 20797630) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid
PubChem CID20797630
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4cnccn4)CC3)c2c1
InChIInChI=1S/C26H31ClN4O4/c1-35-19-4-5-22-20(15-19)24(21(27)17-30-22)23(32)6-7-26(25(33)34)8-13-31(14-9-26)12-2-3-18-16-28-10-11-29-18/h4-5,10-11,15-17,23,32H,2-3,6-9,12-14H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyQLVHWRASVLTZHY-HSZRJFAPSA-N
XLogP4.30
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 22470880
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[4-(4-fluorophenyl)butyl]piperidine-4-carboxylic acid
CID 20797696
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyridin-3-ylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22469909
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797606
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 22469917
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(3,5-difluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469353
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 18177653
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid (CID 20797630) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4cnccn4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid?
The InChIKey is QLVHWRASVLTZHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c1-35-19-4-5-22-20(15-19)24(21(27)17-30-22)23(32)6-7-26(25(33)34)8-13-31(14-9-26)12-2-3-18-16-28-10-11-29-18/h4-5,10-11,15-17,23,32H,2-3,6-9,12-14H2,1H3,(H,33,34)/t23-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid has a molecular weight of 499.01 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-pyrazin-2-ylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20797630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).