3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

C28H42N2O3 — CID 22470930

IUPAC3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H42N2O3/c1-21-19-29-25-9-8-23(33-2)18-24(25)27(21)26(32)10-12-28(20-31)13-16-30(17-14-28)15-11-22-6-4-3-5-7-22/h8-9,18-19,22,26,31-32H,3-7,10-17,20H2,1-2H3
InChIKeyQSHVEHJBIONFOJ-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.41
Rot. Bonds9

About 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (PubChem CID 22470930) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
PubChem CID22470930
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C28H42N2O3/c1-21-19-29-25-9-8-23(33-2)18-24(25)27(21)26(32)10-12-28(20-31)13-16-30(17-14-28)15-11-22-6-4-3-5-7-22/h8-9,18-19,22,26,31-32H,3-7,10-17,20H2,1-2H3
InChIKeyQSHVEHJBIONFOJ-UHFFFAOYSA-N
XLogP5.41
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1R)-1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]propan-1-ol
CID 20797271
[4-[(1R)-3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-fluoropropyl]-6-methoxyquinolin-3-yl]methanol
CID 20797003
3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470928
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22468580
(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 20798165
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 70019261
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(cyclopentylmethyl)piperidin-4-yl]methanol
CID 22469941

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The IUPAC name of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (CID 22470930) is 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.
What is the SMILES notation for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The canonical SMILES for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is COc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1.
What is the InChIKey of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The InChIKey is QSHVEHJBIONFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-21-19-29-25-9-8-23(33-2)18-24(25)27(21)26(32)10-12-28(20-31)13-16-30(17-14-28)15-11-22-6-4-3-5-7-22/h8-9,18-19,22,26,31-32H,3-7,10-17,20H2,1-2H3.
What are the key properties of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol has a molecular weight of 454.66 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 22470930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).