(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol

C27H35N3O4S — CID 20798054

IUPAC(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C27H35N3O4S/c1-34-21-5-6-23-22(16-21)26(20(18-31)17-29-23)24(33)7-8-27(19-32)9-12-30(13-10-27)14-15-35-25-4-2-3-11-28-25/h2-6,11,16-17,24,31-33H,7-10,12-15,18-19H2,1H3/t24-/m1/s1
InChIKeyYYODTXQSCGAVFZ-XMMPIXPASA-N
MW497.66 g/mol
LogP3.81
Rot. Bonds11

About (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol

(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol (PubChem CID 20798054) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
PubChem CID20798054
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C27H35N3O4S/c1-34-21-5-6-23-22(16-21)26(20(18-31)17-29-23)24(33)7-8-27(19-32)9-12-30(13-10-27)14-15-35-25-4-2-3-11-28-25/h2-6,11,16-17,24,31-33H,7-10,12-15,18-19H2,1H3/t24-/m1/s1
InChIKeyYYODTXQSCGAVFZ-XMMPIXPASA-N
XLogP3.81
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22471391
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 20798066
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
CID 22468995
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]propan-1-ol
CID 22468675
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20797099
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-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20798036
(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
1-(3-chloro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]propan-1-ol
CID 22470824
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]propan-1-ol
CID 20798070
(1R)-3-[1-(2-cyclopentylsulfanylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
CID 20798229
1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471653

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol?
The IUPAC name of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol (CID 20798054) is (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol.
What is the SMILES notation for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol?
The canonical SMILES for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CO)c([C@H](O)CCC3(CO)CCN(CCSc4ccccn4)CC3)c2c1.
What is the InChIKey of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol?
The InChIKey is YYODTXQSCGAVFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-34-21-5-6-23-22(16-21)26(20(18-31)17-29-23)24(33)7-8-27(19-32)9-12-30(13-10-27)14-15-35-25-4-2-3-11-28-25/h2-6,11,16-17,24,31-33H,7-10,12-15,18-19H2,1H3/t24-/m1/s1.
What are the key properties of (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol?
(1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol has a molecular weight of 497.66 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20798054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).