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

C22H31NO2 — CID 58497650

IUPAC(4-hydroxycyclohexyl)-[(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(O)CC1
InChIInChI=1S/C22H31NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,17,19,24H,8-14H2,1-3H3/t15?,17?,19-,22+/m1/s1
InChIKeyZMTJRVAMGLVTBB-GEAWFXGISA-N
MW341.50 g/mol
LogP3.68
Rot. Bonds1

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

(4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58497650) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)-[(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-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58497650
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(4-hydroxycyclohexyl)-[(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(O)CC1
InChIInChI=1S/C22H31NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,17,19,24H,8-14H2,1-3H3/t15?,17?,19-,22+/m1/s1
InChIKeyZMTJRVAMGLVTBB-GEAWFXGISA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-hydroxycyclohexyl)-[(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-hydroxycyclohexyl)-[(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-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58497650) is (4-hydroxycyclohexyl)-[(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-hydroxycyclohexyl)-[(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-hydroxycyclohexyl)-[(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(O)CC1.
What is the InChIKey of (4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is ZMTJRVAMGLVTBB-GEAWFXGISA-N. The full InChI is InChI=1S/C22H31NO2/c1-21(2)19-14-16-6-4-5-7-18(16)22(21,3)12-13-23(19)20(25)15-8-10-17(24)11-9-15/h4-7,15,17,19,24H,8-14H2,1-3H3/t15?,17?,19-,22+/m1/s1.
What are the key properties of (4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
(4-hydroxycyclohexyl)-[(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 341.50 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)-[(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 58497650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).