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

C17H19N3O2 — CID 118917048

IUPAC1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
SMILESO=C(CC1c2ncccc2-c2cncn21)C1CCC(O)CC1
InChIInChI=1S/C17H19N3O2/c21-12-5-3-11(4-6-12)16(22)8-14-17-13(2-1-7-19-17)15-9-18-10-20(14)15/h1-2,7,9-12,14,21H,3-6,8H2
InChIKeyYQOBQSOJPIPTJF-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.36
Rot. Bonds3

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

1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone (PubChem CID 118917048) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
PubChem CID118917048
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
SMILESO=C(CC1c2ncccc2-c2cncn21)C1CCC(O)CC1
InChIInChI=1S/C17H19N3O2/c21-12-5-3-11(4-6-12)16(22)8-14-17-13(2-1-7-19-17)15-9-18-10-20(14)15/h1-2,7,9-12,14,21H,3-6,8H2
InChIKeyYQOBQSOJPIPTJF-UHFFFAOYSA-N
XLogP2.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The IUPAC name of 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone (CID 118917048) is 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone is O=C(CC1c2ncccc2-c2cncn21)C1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The InChIKey is YQOBQSOJPIPTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-12-5-3-11(4-6-12)16(22)8-14-17-13(2-1-7-19-17)15-9-18-10-20(14)15/h1-2,7,9-12,14,21H,3-6,8H2.
What are the key properties of 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone has a molecular weight of 297.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone is sourced from PubChem (CID 118917048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).