5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H24N4O3 — CID 87052569

IUPAC5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1
InChIInChI=1S/C21H24N4O3/c1-13(2)10-20(26)24-9-8-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-4-6-15(28-3)7-5-14/h4-7,11,13,23H,8-10,12H2,1-3H3
InChIKeyOMPDVYQENOKFSC-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.63
Rot. Bonds4

About 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052569) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052569
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1
InChIInChI=1S/C21H24N4O3/c1-13(2)10-20(26)24-9-8-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-4-6-15(28-3)7-5-14/h4-7,11,13,23H,8-10,12H2,1-3H3
InChIKeyOMPDVYQENOKFSC-UHFFFAOYSA-N
XLogP2.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-3-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 971409
2-(3-Methoxyphenyl)-5-phenylpyrazolo[1,5-A]pyrimidin-7-OL
CID 2818874
2-(4-methoxybenzyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 879313
7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454642
2-(4-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 10848404
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
2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-ol
CID 807711
Ethyl [7-hydroxy-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 1084421
2-(4-Methoxyphenyl)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1851458
N-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151343
6-butyl-3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457434
3-(4-methoxyphenyl)-2-methyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3157234

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052569) is 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OMPDVYQENOKFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13(2)10-20(26)24-9-8-17-16(12-24)21(27)25-19(22-17)11-18(23-25)14-4-6-15(28-3)7-5-14/h4-7,11,13,23H,8-10,12H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 380.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-(3-methylbutanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).