[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C23H33NO2 — CID 58497840

IUPAC[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1
InChIInChI=1S/C23H33NO2/c1-22(2)20-14-18-6-4-5-7-19(18)23(22,3)12-13-24(20)21(26)17-10-8-16(15-25)9-11-17/h4-7,16-17,20,25H,8-15H2,1-3H3/t16?,17?,20-,23+/m1/s1
InChIKeyVTKJPJMEJJQIAM-LTLARIRFSA-N
MW355.52 g/mol
LogP3.93
Rot. Bonds2

About [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58497840) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58497840
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1
InChIInChI=1S/C23H33NO2/c1-22(2)20-14-18-6-4-5-7-19(18)23(22,3)12-13-24(20)21(26)17-10-8-16(15-25)9-11-17/h4-7,16-17,20,25H,8-15H2,1-3H3/t16?,17?,20-,23+/m1/s1
InChIKeyVTKJPJMEJJQIAM-LTLARIRFSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

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Related Compounds

[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497633
(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
(4-hydroxy-1-bicyclo[2.2.2]octanyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497643
(4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497650
(4-methoxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497652
[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497684
4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one
CID 58497866
[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 66985167
2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
N,N-dimethyl-4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxamide
CID 70666321
2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666322
[4-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666332

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58497840) is [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is VTKJPJMEJJQIAM-LTLARIRFSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22(2)20-14-18-6-4-5-7-19(18)23(22,3)12-13-24(20)21(26)17-10-8-16(15-25)9-11-17/h4-7,16-17,20,25H,8-15H2,1-3H3/t16?,17?,20-,23+/m1/s1.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 355.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 58497840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).