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

C16H20N2O4 — CID 90469181

IUPAC4-(2,3-dihydroxypropyl)-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(CC(O)CO)c3cccc1c32
InChIInChI=1S/C16H20N2O4/c1-16(2)6-7-17-13-11(16)4-3-5-12(13)18(8-10(20)9-19)15(22)14(17)21/h3-5,10,19-20H,6-9H2,1-2H3
InChIKeyDLZFBLHHLWCLCL-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.20
Rot. Bonds3

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

4-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 90469181) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID90469181
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-(2,3-dihydroxypropyl)-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(CC(O)CO)c3cccc1c32
InChIInChI=1S/C16H20N2O4/c1-16(2)6-7-17-13-11(16)4-3-5-12(13)18(8-10(20)9-19)15(22)14(17)21/h3-5,10,19-20H,6-9H2,1-2H3
InChIKeyDLZFBLHHLWCLCL-UHFFFAOYSA-N
XLogP0.20
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.20
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)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione with MolForge

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Related Compounds

Hunanamycin A
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1-[4-(2-Tert-butylphenyl)piperazin-1-yl]-2,3-dihydroxypropan-1-one
CID 66792829
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[2-(dimethylamino)phenyl]piperazin-2-one
CID 76684828
1-(2,3-dihydroxypropyl)-7,7,8,9-tetramethyl-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 90469178
10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 90469179
7,7-dimethyl-1-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 90469180
7,7-dimethyl-2-((2S,3S)-2,3,4-trihydroxybutoxy)-6,7-dihydro-3H,5H-pyrido[1,2,3-de]quinoxalin-3-one
CID 90469248
(R)-2-(2,3-dihydroxypropoxy)-7,7-dimethyl-6,7-dihydro-3H,5H-pyrido[1,2,3-de]quinoxalin-3-one
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Antibacterial agent 74
CID 90469308
1-(2,3-dihydroxypropyl)-6,6-dimethyl-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one
CID 90469374
7,7-dimethyl-6,7-dihydro-1H,5H-pyrido[1,2,3-de]quinoxaline-2,3-dione
CID 117800566
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 90469181) is 4-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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(CC(O)CO)c3cccc1c32.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is DLZFBLHHLWCLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2)6-7-17-13-11(16)4-3-5-12(13)18(8-10(20)9-19)15(22)14(17)21/h3-5,10,19-20H,6-9H2,1-2H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-10,10-dimethyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
4-(2,3-dihydroxypropyl)-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 304.35 g/mol, XLogP of 0.20, 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)-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 90469181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).