3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one

C13H20N4O — CID 102783807

IUPAC3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one
SMILESCCCc1nn(C)c2c1NC(=O)C1C(C)CCN21
InChIInChI=1S/C13H20N4O/c1-4-5-9-10-13(16(3)15-9)17-7-6-8(2)11(17)12(18)14-10/h8,11H,4-7H2,1-3H3,(H,14,18)
InChIKeyKRAXWOWFCAVGEH-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.54
Rot. Bonds2

About 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one

3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one (PubChem CID 102783807) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one.

Molecular Properties

Compound Name3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one
PubChem CID102783807
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one
SMILESCCCc1nn(C)c2c1NC(=O)C1C(C)CCN21
InChIInChI=1S/C13H20N4O/c1-4-5-9-10-13(16(3)15-9)17-7-6-8(2)11(17)12(18)14-10/h8,11H,4-7H2,1-3H3,(H,14,18)
InChIKeyKRAXWOWFCAVGEH-UHFFFAOYSA-N
XLogP1.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one with MolForge

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Related Compounds

3-Ethyl-1-methyl-7-(2,2,2-trifluoroethyl)-4,6-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 79300369
1-Methyl-3-propyl-7-(2,2,2-trifluoroethyl)-4,6-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 79305243
1,6-Dimethyl-3-propyl-6-(trifluoromethyl)-4,7-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 136288850
3-Ethyl-1,6-dimethyl-6-(trifluoromethyl)-4,7-dihydropyrazolo[4,5-b]pyrazin-5-one
CID 136288860
ethane;1,3,5-trimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 144912073
ethane;molecular hydrogen;1,3,5-trimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 145133855
[1-(3-Amino-6,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrolidin-3-yl]-dimethylazanium
CID 145592315
1-(4-Amino-1,3-dimethylpyrazol-5-yl)pyrrolidine-2-carboxamide
CID 43554007
2-[1-(4-Amino-1,3-dimethylpyrazol-5-yl)piperidin-4-yl]acetamide
CID 54988876
3-[(4-Amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-1-methylpyrrolidine-2,5-dione
CID 66011176
5-[(4-Amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-1-methylpiperidin-2-one
CID 66011564
4-(4-Amino-1-methyl-3-propan-2-ylpyrazol-5-yl)-1-methylpiperazin-2-one
CID 66011757

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one?
The IUPAC name of 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one (CID 102783807) is 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one.
What is the SMILES notation for 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one?
The canonical SMILES for 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one is CCCc1nn(C)c2c1NC(=O)C1C(C)CCN21.
What is the InChIKey of 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one?
The InChIKey is KRAXWOWFCAVGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-5-9-10-13(16(3)15-9)17-7-6-8(2)11(17)12(18)14-10/h8,11H,4-7H2,1-3H3,(H,14,18).
What are the key properties of 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one?
3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one has a molecular weight of 248.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-5-propyl-1,3,4,7-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one is sourced from PubChem (CID 102783807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).