2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid

C27H37ClN2O4 — CID 20797426

IUPAC2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37ClN2O4/c1-34-20-6-7-23-21(16-20)26(22(28)18-29-23)24(31)8-10-27(17-25(32)33)11-14-30(15-12-27)13-9-19-4-2-3-5-19/h6-7,16,18-19,24,31H,2-5,8-15,17H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyOSSVQSNOAZUZFA-XMMPIXPASA-N
MW489.06 g/mol
LogP5.85
Rot. Bonds10

About 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid (PubChem CID 20797426) has the molecular formula C27H37ClN2O4 and a molecular weight of 489.06 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
PubChem CID20797426
Molecular FormulaC27H37ClN2O4
Molecular Weight489.06 g/mol
Exact Mass488.24
IUPAC Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37ClN2O4/c1-34-20-6-7-23-21(16-20)26(22(28)18-29-23)24(31)8-10-27(17-25(32)33)11-14-30(15-12-27)13-9-19-4-2-3-5-19/h6-7,16,18-19,24,31H,2-5,8-15,17H2,1H3,(H,32,33)/t24-/m1/s1
InChIKeyOSSVQSNOAZUZFA-XMMPIXPASA-N
XLogP5.85
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22471490
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22468833
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyridin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 18177653
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-pyrazin-2-ylbutyl)piperidin-4-yl]acetic acid
CID 22470880
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797375
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797395
(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797774
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid (CID 20797426) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCC4CCCC4)CC3)c2c1.
What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid?
The InChIKey is OSSVQSNOAZUZFA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37ClN2O4/c1-34-20-6-7-23-21(16-20)26(22(28)18-29-23)24(31)8-10-27(17-25(32)33)11-14-30(15-12-27)13-9-19-4-2-3-5-19/h6-7,16,18-19,24,31H,2-5,8-15,17H2,1H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid?
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid has a molecular weight of 489.06 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).