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

C16H20N2O3 — CID 90469308

IUPAC4-(3-hydroxypropyl)-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(CCCO)c3cccc1c32
InChIInChI=1S/C16H20N2O3/c1-16(2)7-9-18-13-11(16)5-3-6-12(13)17(8-4-10-19)14(20)15(18)21/h3,5-6,19H,4,7-10H2,1-2H3
InChIKeyAFXDIAGXPGAOKB-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.23
Rot. Bonds3

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

4-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 90469308) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID90469308
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(3-hydroxypropyl)-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(CCCO)c3cccc1c32
InChIInChI=1S/C16H20N2O3/c1-16(2)7-9-18-13-11(16)5-3-6-12(13)17(8-4-10-19)14(20)15(18)21/h3,5-6,19H,4,7-10H2,1-2H3
InChIKeyAFXDIAGXPGAOKB-UHFFFAOYSA-N
XLogP1.23
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.23
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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 90469308) is 4-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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(CCCO)c3cccc1c32.
What is the InChIKey of 4-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is AFXDIAGXPGAOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)7-9-18-13-11(16)5-3-6-12(13)17(8-4-10-19)14(20)15(18)21/h3,5-6,19H,4,7-10H2,1-2H3.
What are the key properties of 4-(3-hydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
4-(3-hydroxypropyl)-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 288.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-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 90469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).