[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

C23H33NO3 — CID 58497633

IUPAC[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
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1
InChIInChI=1S/C23H33NO3/c1-22(2)20-13-17-18(5-4-6-19(17)26)23(22,3)11-12-24(20)21(27)16-9-7-15(14-25)8-10-16/h4-6,15-16,20,25-26H,7-14H2,1-3H3/t15?,16?,20-,23+/m1/s1
InChIKeyLEKNEZOKYBDTBI-QFHNSRLUSA-N
MW371.52 g/mol
LogP3.63
Rot. Bonds2

About [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

[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 (PubChem CID 58497633) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58497633
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name[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
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1
InChIInChI=1S/C23H33NO3/c1-22(2)20-13-17-18(5-4-6-19(17)26)23(22,3)11-12-24(20)21(27)16-9-7-15(14-25)8-10-16/h4-6,15-16,20,25-26H,7-14H2,1-3H3/t15?,16?,20-,23+/m1/s1
InChIKeyLEKNEZOKYBDTBI-QFHNSRLUSA-N
XLogP3.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [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 with MolForge

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Related Compounds

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1-Cyclopentyl-5-(8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl)pentan-3-one
CID 115077
2-(8-Hydroxy-6,11-dimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-ylmethyl)-1-phenyl-cyclopropanecarboxylic acid methyl ester
CID 16052909
(1R,9R,13R)-10-[(2S)-2-hydroxy-2-phenylethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 132609310
(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde
CID 52947353
(1S,9R,10R,12R)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 76070513
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-4-hydroxy-12-propan-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104977
trans-methyl (1R,2R)-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 44297993
(1S,9R,13R)-10-(3-methoxypropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44330812
(1S,9R,13S)-10-[(2R)-2-hydroxypropyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44330918
1,13,13-Trimethyl-10-prop-2-enyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 44330945

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCC(CO)CC1.
What is the InChIKey of [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?
The InChIKey is LEKNEZOKYBDTBI-QFHNSRLUSA-N. The full InChI is InChI=1S/C23H33NO3/c1-22(2)20-13-17-18(5-4-6-19(17)26)23(22,3)11-12-24(20)21(27)16-9-7-15(14-25)8-10-16/h4-6,15-16,20,25-26H,7-14H2,1-3H3/t15?,16?,20-,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 371.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58497633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).