11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H22N4O4 — CID 87052570

IUPAC11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCOCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H22N4O4/c1-3-28-12-19(25)23-9-8-16-15(11-23)20(26)24-18(21-16)10-17(22-24)13-4-6-14(27-2)7-5-13/h4-7,10,22H,3,8-9,11-12H2,1-2H3
InChIKeyZTRCZFJYCWIISL-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.62
Rot. Bonds5

About 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052570) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052570
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCOCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C20H22N4O4/c1-3-28-12-19(25)23-9-8-16-15(11-23)20(26)24-18(21-16)10-17(22-24)13-4-6-14(27-2)7-5-13/h4-7,10,22H,3,8-9,11-12H2,1-2H3
InChIKeyZTRCZFJYCWIISL-UHFFFAOYSA-N
XLogP1.62
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-Tert-butyl-11-[(2-ethoxyphenyl)methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 57504040
6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 662425
Ethyl [7-hydroxy-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 1084421
N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
CID 134813914
6-ethyl-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 3238840
5-amino-2-(4-methoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15988640
N-(4-fluorobenzyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184143
N-ethyl-4-[2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-7(8H)-yl]-4-oxo-N-phenylbutanamide
CID 87052610
5-(4-Methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 830266
7-[2-(3,4-difluorophenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184003
"9-oxo-N-[4-(trifluoromethoxy)benzyl]-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide"
CID 53184019

Frequently Asked Questions

What is the IUPAC name of 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052570) is 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCOCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ZTRCZFJYCWIISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-28-12-19(25)23-9-8-16-15(11-23)20(26)24-18(21-16)10-17(22-24)13-4-6-14(27-2)7-5-13/h4-7,10,22H,3,8-9,11-12H2,1-2H3.
What are the key properties of 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 382.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethoxyacetyl)-5-(4-methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).