4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

C15H18N2O3 — CID 123735043

IUPAC4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESCC1(C)CCn2c(=O)c(=O)n(CCO)c3cccc1c32
InChIInChI=1S/C15H18N2O3/c1-15(2)6-7-17-12-10(15)4-3-5-11(12)16(8-9-18)13(19)14(17)20/h3-5,18H,6-9H2,1-2H3
InChIKeyQIMVBZOLHNNGPU-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.84
Rot. Bonds2

About 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 123735043) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID123735043
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESCC1(C)CCn2c(=O)c(=O)n(CCO)c3cccc1c32
InChIInChI=1S/C15H18N2O3/c1-15(2)6-7-17-12-10(15)4-3-5-11(12)16(8-9-18)13(19)14(17)20/h3-5,18H,6-9H2,1-2H3
InChIKeyQIMVBZOLHNNGPU-UHFFFAOYSA-N
XLogP0.84
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The IUPAC name of 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 123735043) is 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.
What is the SMILES notation for 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The canonical SMILES for 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is CC1(C)CCn2c(=O)c(=O)n(CCO)c3cccc1c32.
What is the InChIKey of 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is QIMVBZOLHNNGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)6-7-17-12-10(15)4-3-5-11(12)16(8-9-18)13(19)14(17)20/h3-5,18H,6-9H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione has a molecular weight of 274.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is sourced from PubChem (CID 123735043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).