[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

C27H36FN3O2S2 — CID 20796743

IUPAC[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C27H36FN3O2S2/c1-30(2)24-18-29-23-7-6-20(33-3)17-21(23)26(24)22(28)8-9-27(19-32)10-12-31(13-11-27)14-16-35-25-5-4-15-34-25/h4-7,15,17-18,22,32H,8-14,16,19H2,1-3H3/t22-/m1/s1
InChIKeyBCNNZQLHJVPAPQ-JOCHJYFZSA-N
MW517.74 g/mol
LogP6.03
Rot. Bonds11

About [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 20796743) has the molecular formula C27H36FN3O2S2 and a molecular weight of 517.74 g/mol. Its IUPAC name is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
PubChem CID20796743
Molecular FormulaC27H36FN3O2S2
Molecular Weight517.74 g/mol
Exact Mass517.22
IUPAC Name[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C27H36FN3O2S2/c1-30(2)24-18-29-23-7-6-20(33-3)17-21(23)26(24)22(28)8-9-27(19-32)10-12-31(13-11-27)14-16-35-25-5-4-15-34-25/h4-7,15,17-18,22,32H,8-14,16,19H2,1-3H3/t22-/m1/s1
InChIKeyBCNNZQLHJVPAPQ-JOCHJYFZSA-N
XLogP6.03
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796708
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 20796394
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
CID 20796773
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468625
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 22470583
[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
CID 20796727
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22470622
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22469534
[4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20797077
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3-difluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 20796274
[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22470154

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 20796743) is [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is BCNNZQLHJVPAPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36FN3O2S2/c1-30(2)24-18-29-23-7-6-20(33-3)17-21(23)26(24)22(28)8-9-27(19-32)10-12-31(13-11-27)14-16-35-25-5-4-15-34-25/h4-7,15,17-18,22,32H,8-14,16,19H2,1-3H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 517.74 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).