(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

C23H33NO2 — CID 58497640

IUPAC(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
SMILESCC1(O)CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H33NO2/c1-21(2)19-15-17-7-5-6-8-18(17)23(21,4)13-14-24(19)20(25)16-9-11-22(3,26)12-10-16/h5-8,16,19,26H,9-15H2,1-4H3/t16?,19-,22?,23+/m1/s1
InChIKeyBMZUXFKNMHQVBU-WFOCJDAXSA-N
MW355.52 g/mol
LogP4.07
Rot. Bonds1

About (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

(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 (PubChem CID 58497640) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58497640
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(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
SMILESCC1(O)CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C23H33NO2/c1-21(2)19-15-17-7-5-6-8-18(17)23(21,4)13-14-24(19)20(25)16-9-11-22(3,26)12-10-16/h5-8,16,19,26H,9-15H2,1-4H3/t16?,19-,22?,23+/m1/s1
InChIKeyBMZUXFKNMHQVBU-WFOCJDAXSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(O)CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of (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?
The InChIKey is BMZUXFKNMHQVBU-WFOCJDAXSA-N. The full InChI is InChI=1S/C23H33NO2/c1-21(2)19-15-17-7-5-6-8-18(17)23(21,4)13-14-24(19)20(25)16-9-11-22(3,26)12-10-16/h5-8,16,19,26H,9-15H2,1-4H3/t16?,19-,22?,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.52 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58497640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).