[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone

C29H34N2O4S — CID 155358428

IUPAC[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCOC(CO)C1CN(C(=O)[C@H]2CCCO2)CCC1Sc1ccc(-c2ccc3cccnc3c2C)cc1
InChIInChI=1S/C29H34N2O4S/c1-19-23(12-9-21-5-3-14-30-28(19)21)20-7-10-22(11-8-20)36-27-13-15-31(17-24(27)26(18-32)34-2)29(33)25-6-4-16-35-25/h3,5,7-12,14,24-27,32H,4,6,13,15-18H2,1-2H3/t24?,25-,26?,27?/m1/s1
InChIKeyYZJIMXNFVOCENJ-HCGFHUCKSA-N
MW506.67 g/mol
LogP4.71
Rot. Bonds7

About [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone

[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 155358428) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID155358428
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCOC(CO)C1CN(C(=O)[C@H]2CCCO2)CCC1Sc1ccc(-c2ccc3cccnc3c2C)cc1
InChIInChI=1S/C29H34N2O4S/c1-19-23(12-9-21-5-3-14-30-28(19)21)20-7-10-22(11-8-20)36-27-13-15-31(17-24(27)26(18-32)34-2)29(33)25-6-4-16-35-25/h3,5,7-12,14,24-27,32H,4,6,13,15-18H2,1-2H3/t24?,25-,26?,27?/m1/s1
InChIKeyYZJIMXNFVOCENJ-HCGFHUCKSA-N
XLogP4.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
CID 155323728
[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
CID 140759164
[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 174171465
[4-[(R)-2-methoxyethoxy-[4-(6-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337464
[4-(1,6-naphthyridin-8-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91953490
1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 153316473
[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
CID 158936111
[4-[1-[4-(6-methylquinolin-7-yl)phenyl]cyclopropyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337466
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 91946535
[4-[(R)-[4-(6-methylquinolin-7-yl)phenyl]-(3-morpholin-4-ylpropoxy)methyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337446
[(2S)-oxolan-2-yl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136580768
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 155358428) is [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone is COC(CO)C1CN(C(=O)[C@H]2CCCO2)CCC1Sc1ccc(-c2ccc3cccnc3c2C)cc1.
What is the InChIKey of [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is YZJIMXNFVOCENJ-HCGFHUCKSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-19-23(12-9-21-5-3-14-30-28(19)21)20-7-10-22(11-8-20)36-27-13-15-31(17-24(27)26(18-32)34-2)29(33)25-6-4-16-35-25/h3,5,7-12,14,24-27,32H,4,6,13,15-18H2,1-2H3/t24?,25-,26?,27?/m1/s1.
What are the key properties of [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 506.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 155358428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).