3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

C15H18N4O — CID 59291864

IUPAC3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCC1CCCC(n2[nH]c(=O)c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C15H18N4O/c1-9-3-2-4-10(7-9)19-13-11-5-6-16-14(11)17-8-12(13)15(20)18-19/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyVDLBZVVWHWQKDV-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.96
Rot. Bonds1

About 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (PubChem CID 59291864) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
PubChem CID59291864
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
SMILESCC1CCCC(n2[nH]c(=O)c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C15H18N4O/c1-9-3-2-4-10(7-9)19-13-11-5-6-16-14(11)17-8-12(13)15(20)18-19/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyVDLBZVVWHWQKDV-UHFFFAOYSA-N
XLogP2.96
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The IUPAC name of 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one (CID 59291864) is 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one.
What is the SMILES notation for 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The canonical SMILES for 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is CC1CCCC(n2[nH]c(=O)c3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
The InChIKey is VDLBZVVWHWQKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-9-3-2-4-10(7-9)19-13-11-5-6-16-14(11)17-8-12(13)15(20)18-19/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)(H,18,20).
What are the key properties of 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one?
3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one has a molecular weight of 270.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one is sourced from PubChem (CID 59291864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).