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

C29H35ClN2O4S — CID 20797395

IUPAC2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cccc(C)c4)CC3)c2c1
InChIInChI=1S/C29H35ClN2O4S/c1-20-4-3-5-22(16-20)37-15-14-32-12-10-29(11-13-32,18-27(34)35)9-8-26(33)28-23-17-21(36-2)6-7-25(23)31-19-24(28)30/h3-7,16-17,19,26,33H,8-15,18H2,1-2H3,(H,34,35)/t26-/m1/s1
InChIKeyRINGEZXBACRRBX-AREMUKBSSA-N
MW543.13 g/mol
LogP6.37
Rot. Bonds11

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

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 20797395) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
PubChem CID20797395
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cccc(C)c4)CC3)c2c1
InChIInChI=1S/C29H35ClN2O4S/c1-20-4-3-5-22(16-20)37-15-14-32-12-10-29(11-13-32,18-27(34)35)9-8-26(33)28-23-17-21(36-2)6-7-25(23)31-19-24(28)30/h3-7,16-17,19,26,33H,8-15,18H2,1-2H3,(H,34,35)/t26-/m1/s1
InChIKeyRINGEZXBACRRBX-AREMUKBSSA-N
XLogP6.37
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 20797554
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-[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-(3-pyridin-3-ylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 20797656
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22469857
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-chlorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20797388
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(4-phenylbutyl)piperidin-4-yl]acetic acid
CID 22468833
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20796303
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
(1R)-1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 20797374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 20797395) is 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]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-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(CC(=O)O)CCN(CCSc4cccc(C)c4)CC3)c2c1.
What is the InChIKey of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The InChIKey is RINGEZXBACRRBX-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-20-4-3-5-22(16-20)37-15-14-32-12-10-29(11-13-32,18-27(34)35)9-8-26(33)28-23-17-21(36-2)6-7-25(23)31-19-24(28)30/h3-7,16-17,19,26,33H,8-15,18H2,1-2H3,(H,34,35)/t26-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 543.13 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).