[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol

C28H41FN2O3 — CID 20797003

IUPAC[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
SMILESCOc1ccc2ncc(CO)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H41FN2O3/c1-34-23-7-8-26-24(17-23)27(22(19-32)18-30-26)25(29)9-11-28(20-33)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17-18,21,25,32-33H,2-6,9-16,19-20H2,1H3/t25-/m1/s1
InChIKeyAHASTRZKNUTLML-RUZDIDTESA-N
MW472.65 g/mol
LogP5.57
Rot. Bonds10

About [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol

[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol (PubChem CID 20797003) has the molecular formula C28H41FN2O3 and a molecular weight of 472.65 g/mol. Its IUPAC name is [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol.

Molecular Properties

Compound Name[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
PubChem CID20797003
Molecular FormulaC28H41FN2O3
Molecular Weight472.65 g/mol
Exact Mass472.31
IUPAC Name[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
SMILESCOc1ccc2ncc(CO)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H41FN2O3/c1-34-23-7-8-26-24(17-23)27(22(19-32)18-30-26)25(29)9-11-28(20-33)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17-18,21,25,32-33H,2-6,9-16,19-20H2,1H3/t25-/m1/s1
InChIKeyAHASTRZKNUTLML-RUZDIDTESA-N
XLogP5.57
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797774
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 22470908
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(cyclopentylmethyl)piperidin-4-yl]methanol
CID 22469941
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclohexylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796217
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22468595
[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 20796183
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-cyclopentylsulfanylpropyl)piperidin-4-yl]methanol
CID 22469112
[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
CID 20796930
[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
CID 22470154
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol?
The IUPAC name of [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol (CID 20797003) is [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol.
What is the SMILES notation for [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol?
The canonical SMILES for [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol is COc1ccc2ncc(CO)c([C@H](F)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1.
What is the InChIKey of [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol?
The InChIKey is AHASTRZKNUTLML-RUZDIDTESA-N. The full InChI is InChI=1S/C28H41FN2O3/c1-34-23-7-8-26-24(17-23)27(22(19-32)18-30-26)25(29)9-11-28(20-33)12-15-31(16-13-28)14-10-21-5-3-2-4-6-21/h7-8,17-18,21,25,32-33H,2-6,9-16,19-20H2,1H3/t25-/m1/s1.
What are the key properties of [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol?
[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol has a molecular weight of 472.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol is sourced from PubChem (CID 20797003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).