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

C28H42N2O3 — CID 22470930

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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