methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate

C13H18N4O3 — CID 166657602

IUPACmethyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate
SMILESCOC(=O)C1Cn2nc3c(c2C(=O)N1C)CN(C)CC3
InChIInChI=1S/C13H18N4O3/c1-15-5-4-9-8(6-15)11-12(18)16(2)10(13(19)20-3)7-17(11)14-9/h10H,4-7H2,1-3H3
InChIKeyADWLWNURDVMDJH-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.50
Rot. Bonds1

About methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate

methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate (PubChem CID 166657602) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate
PubChem CID166657602
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate
SMILESCOC(=O)C1Cn2nc3c(c2C(=O)N1C)CN(C)CC3
InChIInChI=1S/C13H18N4O3/c1-15-5-4-9-8(6-15)11-12(18)16(2)10(13(19)20-3)7-17(11)14-9/h10H,4-7H2,1-3H3
InChIKeyADWLWNURDVMDJH-UHFFFAOYSA-N
XLogP-0.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate with MolForge

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Related Compounds

(S)-N-(2,6-Dioxopiperidin-3-yl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 150391238
US11802131, Example 71
CID 150729569
tert-butyl 3-formyl-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 25220753
(1-methyl-6-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-morpholin-4-ylmethanone
CID 97389023
tert-butyl 3-formyl-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866814
methyl (1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2(1H)-yl)acetate
CID 91890164
(1-methyl-6-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744857
[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 125163613
Tert-butyl 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylate
CID 141725370
(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
CID 146657497
13-Methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
CID 146657506
4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 151244068

Frequently Asked Questions

What is the IUPAC name of methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate?
The IUPAC name of methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate (CID 166657602) is methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate.
What is the SMILES notation for methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate?
The canonical SMILES for methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate is COC(=O)C1Cn2nc3c(c2C(=O)N1C)CN(C)CC3.
What is the InChIKey of methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate?
The InChIKey is ADWLWNURDVMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-5-4-9-8(6-15)11-12(18)16(2)10(13(19)20-3)7-17(11)14-9/h10H,4-7H2,1-3H3.
What are the key properties of methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate?
methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate has a molecular weight of 278.31 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate is sourced from PubChem (CID 166657602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).