3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline

C25H30ClN3OS — CID 151638577

IUPAC3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C25H30ClN3OS/c1-30-20-8-9-24-22(17-20)21(23(26)18-28-24)6-4-5-19-10-13-29(14-11-19)15-16-31-25-7-2-3-12-27-25/h2-3,7-9,12,17-19H,4-6,10-11,13-16H2,1H3
InChIKeyQSARBKFOSIQYRD-UHFFFAOYSA-N
MW456.06 g/mol
LogP6.12
Rot. Bonds9

About 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline

3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline (PubChem CID 151638577) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline.

Molecular Properties

Compound Name3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline
PubChem CID151638577
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC Name3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C25H30ClN3OS/c1-30-20-8-9-24-22(17-20)21(23(26)18-28-24)6-4-5-19-10-13-29(14-11-19)15-16-31-25-7-2-3-12-27-25/h2-3,7-9,12,17-19H,4-6,10-11,13-16H2,1H3
InChIKeyQSARBKFOSIQYRD-UHFFFAOYSA-N
XLogP6.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline with MolForge

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
CID 22597973
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
CID 22597944
4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
CID 151479171
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22597892
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597911
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline?
The IUPAC name of 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline (CID 151638577) is 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline.
What is the SMILES notation for 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline?
The canonical SMILES for 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline is COc1ccc2ncc(Cl)c(CCCC3CCN(CCSc4ccccn4)CC3)c2c1.
What is the InChIKey of 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline?
The InChIKey is QSARBKFOSIQYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-30-20-8-9-24-22(17-20)21(23(26)18-28-24)6-4-5-19-10-13-29(14-11-19)15-16-31-25-7-2-3-12-27-25/h2-3,7-9,12,17-19H,4-6,10-11,13-16H2,1H3.
What are the key properties of 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline?
3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline has a molecular weight of 456.06 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline is sourced from PubChem (CID 151638577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).