[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

C25H37NO2 — CID 70666332

IUPAC[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
SMILESCC(C)(O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-23(2)21-16-18-8-6-7-9-20(18)25(23,5)14-15-26(21)22(27)17-10-12-19(13-11-17)24(3,4)28/h6-9,17,19,21,28H,10-16H2,1-5H3/t17?,19?,21-,25+/m1/s1
InChIKeyUXWVDUITGLUJSF-OCUDDIJMSA-N
MW383.58 g/mol
LogP4.70
Rot. Bonds2

About [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

[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 (PubChem CID 70666332) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70666332
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name[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
SMILESCC(C)(O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C25H37NO2/c1-23(2)21-16-18-8-6-7-9-20(18)25(23,5)14-15-26(21)22(27)17-10-12-19(13-11-17)24(3,4)28/h6-9,17,19,21,28H,10-16H2,1-5H3/t17?,19?,21-,25+/m1/s1
InChIKeyUXWVDUITGLUJSF-OCUDDIJMSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [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 with MolForge

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Related Compounds

(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
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 58497683
[(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
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-methylcyclohexyl)methanone
CID 58497721
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylcyclohexyl)methanone
CID 58497786
[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
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
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-propylcyclohexyl)methanone
CID 70666251

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of [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?
The InChIKey is UXWVDUITGLUJSF-OCUDDIJMSA-N. The full InChI is InChI=1S/C25H37NO2/c1-23(2)21-16-18-8-6-7-9-20(18)25(23,5)14-15-26(21)22(27)17-10-12-19(13-11-17)24(3,4)28/h6-9,17,19,21,28H,10-16H2,1-5H3/t17?,19?,21-,25+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 383.58 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70666332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).