4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione

C18H24N2O4 — CID 90469178

IUPAC4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
SMILESCc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2CC(O)CO
InChIInChI=1S/C18H24N2O4/c1-10-7-13-15-14(11(10)2)18(3,4)5-6-19(15)16(23)17(24)20(13)8-12(22)9-21/h7,12,21-22H,5-6,8-9H2,1-4H3
InChIKeyJTVRJECJJPMKMJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.81
Rot. Bonds3

About 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione

4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione (PubChem CID 90469178) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
PubChem CID90469178
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
SMILESCc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2CC(O)CO
InChIInChI=1S/C18H24N2O4/c1-10-7-13-15-14(11(10)2)18(3,4)5-6-19(15)16(23)17(24)20(13)8-12(22)9-21/h7,12,21-22H,5-6,8-9H2,1-4H3
InChIKeyJTVRJECJJPMKMJ-UHFFFAOYSA-N
XLogP0.81
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The IUPAC name of 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione (CID 90469178) is 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione is Cc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2CC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The InChIKey is JTVRJECJJPMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10-7-13-15-14(11(10)2)18(3,4)5-6-19(15)16(23)17(24)20(13)8-12(22)9-21/h7,12,21-22H,5-6,8-9H2,1-4H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione has a molecular weight of 332.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-7,8,10,10-tetramethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione is sourced from PubChem (CID 90469178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).