1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

C17H21N3O — CID 118916898

IUPAC1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2ncccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H21N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h4,7-8,10-12,14,16,21H,1-3,5-6,9H2
InChIKeyZUQOGMFDBOTYJE-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.18
Rot. Bonds3

About 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 118916898) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
PubChem CID118916898
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2ncccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H21N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h4,7-8,10-12,14,16,21H,1-3,5-6,9H2
InChIKeyZUQOGMFDBOTYJE-UHFFFAOYSA-N
XLogP3.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The IUPAC name of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 118916898) is 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.
What is the SMILES notation for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The canonical SMILES for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is OC(CC1c2ncccc2-c2cncn21)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The InChIKey is ZUQOGMFDBOTYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h4,7-8,10-12,14,16,21H,1-3,5-6,9H2.
What are the key properties of 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol has a molecular weight of 283.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is sourced from PubChem (CID 118916898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).