3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

C39H65F3N2O3 — CID 123234378

IUPAC3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESCC1CCN(CC2CCC(C(O)CCC3CCC(CO)C(CC4NC(C)CC5CCC(C6(C)COC6)C=C54)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C39H65F3N2O3/c1-25-12-14-44(15-13-25)21-30-8-7-29(18-35(30)39(40,41)42)37(46)11-5-27-4-6-31(22-45)32(17-27)19-36-34-20-33(38(3)23-47-24-38)10-9-28(34)16-26(2)43-36/h20,25-33,35-37,43,45-46H,4-19,21-24H2,1-3H3
InChIKeyJWKSQIAMYBZNEI-UHFFFAOYSA-N
MW666.95 g/mol
LogP7.61
Rot. Bonds10

About 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol

3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (PubChem CID 123234378) has the molecular formula C39H65F3N2O3 and a molecular weight of 666.95 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
PubChem CID123234378
Molecular FormulaC39H65F3N2O3
Molecular Weight666.95 g/mol
Exact Mass666.49
IUPAC Name3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
SMILESCC1CCN(CC2CCC(C(O)CCC3CCC(CO)C(CC4NC(C)CC5CCC(C6(C)COC6)C=C54)C3)CC2C(F)(F)F)CC1
InChIInChI=1S/C39H65F3N2O3/c1-25-12-14-44(15-13-25)21-30-8-7-29(18-35(30)39(40,41)42)37(46)11-5-27-4-6-31(22-45)32(17-27)19-36-34-20-33(38(3)23-47-24-38)10-9-28(34)16-26(2)43-36/h20,25-33,35-37,43,45-46H,4-19,21-24H2,1-3H3
InChIKeyJWKSQIAMYBZNEI-UHFFFAOYSA-N
XLogP7.61
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol with MolForge

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Related Compounds

1-[3-[Amino-[2-amino-5-(6-ethenyl-5-methylidenepiperidin-3-yl)piperidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
CID 123198461
4-[3-[[5-[1-Hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol
CID 123689891

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol (CID 123234378) is 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is CC1CCN(CC2CCC(C(O)CCC3CCC(CO)C(CC4NC(C)CC5CCC(C6(C)COC6)C=C54)C3)CC2C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
The InChIKey is JWKSQIAMYBZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65F3N2O3/c1-25-12-14-44(15-13-25)21-30-8-7-29(18-35(30)39(40,41)42)37(46)11-5-27-4-6-31(22-45)32(17-27)19-36-34-20-33(38(3)23-47-24-38)10-9-28(34)16-26(2)43-36/h20,25-33,35-37,43,45-46H,4-19,21-24H2,1-3H3.
What are the key properties of 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol?
3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol has a molecular weight of 666.95 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol is sourced from PubChem (CID 123234378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).