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

C29H45N3O3 — CID 22470908

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

IUPAC3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(N(C)C)c(C(O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C29H45N3O3/c1-31(2)26-20-30-25-10-9-23(35-3)19-24(25)28(26)27(34)11-13-29(21-33)14-17-32(18-15-29)16-12-22-7-5-4-6-8-22/h9-10,19-20,22,27,33-34H,4-8,11-18,21H2,1-3H3
InChIKeyOWWONSNKWCDTLG-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.17
Rot. Bonds10

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

3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol (PubChem CID 22470908) has the molecular formula C29H45N3O3 and a molecular weight of 483.70 g/mol. Its IUPAC name is 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
PubChem CID22470908
Molecular FormulaC29H45N3O3
Molecular Weight483.70 g/mol
Exact Mass483.35
IUPAC Name3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
SMILESCOc1ccc2ncc(N(C)C)c(C(O)CCC3(CO)CCN(CCC4CCCCC4)CC3)c2c1
InChIInChI=1S/C29H45N3O3/c1-31(2)26-20-30-25-10-9-23(35-3)19-24(25)28(26)27(34)11-13-29(21-33)14-17-32(18-15-29)16-12-22-7-5-4-6-8-22/h9-10,19-20,22,27,33-34H,4-8,11-18,21H2,1-3H3
InChIKeyOWWONSNKWCDTLG-UHFFFAOYSA-N
XLogP5.17
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol (CID 22470908) is 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol is COc1ccc2ncc(N(C)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-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?
The InChIKey is OWWONSNKWCDTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O3/c1-31(2)26-20-30-25-10-9-23(35-3)19-24(25)28(26)27(34)11-13-29(21-33)14-17-32(18-15-29)16-12-22-7-5-4-6-8-22/h9-10,19-20,22,27,33-34H,4-8,11-18,21H2,1-3H3.
What are the key properties of 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol?
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol has a molecular weight of 483.70 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol is sourced from PubChem (CID 22470908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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