methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate

C18H19N3O4 — CID 3560052

IUPACmethyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
SMILESCOC(=O)CN1C(=O)C2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O
InChIInChI=1S/C18H19N3O4/c1-18(2)15-11(10-6-4-5-7-12(10)19-15)8-13-16(23)20(9-14(22)25-3)17(24)21(13)18/h4-7,13,19H,8-9H2,1-3H3
InChIKeyVWZKKIYBOJPDDM-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.76
Rot. Bonds2

About methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate

methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate (PubChem CID 3560052) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
PubChem CID3560052
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
SMILESCOC(=O)CN1C(=O)C2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O
InChIInChI=1S/C18H19N3O4/c1-18(2)15-11(10-6-4-5-7-12(10)19-15)8-13-16(23)20(9-14(22)25-3)17(24)21(13)18/h4-7,13,19H,8-9H2,1-3H3
InChIKeyVWZKKIYBOJPDDM-UHFFFAOYSA-N
XLogP1.76
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate with MolForge

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Related Compounds

(15S)-10,10-dimethyl-13-[(4-methylphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 24747189
13-[2-(3,4-dimethoxyphenyl)ethyl]-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3815400
13-(4-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3777492
(8R)-2,2,6-trimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 92509201
(15S)-10,10-dimethyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 101367999
methyl 4-[(2,2-dimethyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)iminomethyl]benzoate
CID 3792530
6-[3-(diethylamino)propyl]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3698456
(8S)-2,2-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7079159
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
2,2-dimethyl-6-[(3-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3842135
2,2-dimethyl-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639511

Frequently Asked Questions

What is the IUPAC name of methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate?
The IUPAC name of methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate (CID 3560052) is methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate.
What is the SMILES notation for methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate?
The canonical SMILES for methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate is COC(=O)CN1C(=O)C2Cc3c([nH]c4ccccc34)C(C)(C)N2C1=O.
What is the InChIKey of methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate?
The InChIKey is VWZKKIYBOJPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2)15-11(10-6-4-5-7-12(10)19-15)8-13-16(23)20(9-14(22)25-3)17(24)21(13)18/h4-7,13,19H,8-9H2,1-3H3.
What are the key properties of methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate?
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate has a molecular weight of 341.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate is sourced from PubChem (CID 3560052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).