5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H24N4O4 — CID 53183945

IUPAC5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)COc2ccccc2C)C4)cc1
InChIInChI=1S/C25H24N4O4/c1-16-5-3-4-6-22(16)33-15-24(30)28-12-11-19-21(14-28)26-23-13-20(27-29(23)25(19)31)17-7-9-18(32-2)10-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3
InChIKeyZXTQGXCHFNJTSY-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.97
Rot. Bonds5

About 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183945) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183945
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)COc2ccccc2C)C4)cc1
InChIInChI=1S/C25H24N4O4/c1-16-5-3-4-6-22(16)33-15-24(30)28-12-11-19-21(14-28)26-23-13-20(27-29(23)25(19)31)17-7-9-18(32-2)10-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3
InChIKeyZXTQGXCHFNJTSY-UHFFFAOYSA-N
XLogP2.97
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-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
N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
7-[2-(3,4-Difluorophenoxy)acetyl]-2-(4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112276
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
11-[2-(3,4-Difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184053
6-[2-(3,4-difluorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052469
2-(4-methoxyphenyl)-7-(3-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052569
6-[3-(2-methoxyphenyl)propanoyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183870
2-(4-methoxyphenyl)-6-(2-methylbenzoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183946
2-(4-methoxyphenyl)-7-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184132
6-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052459
2-(4-methoxyphenyl)-7-(2-phenylacetyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052580

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183945) is 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)COc2ccccc2C)C4)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ZXTQGXCHFNJTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-5-3-4-6-22(16)33-15-24(30)28-12-11-19-21(14-28)26-23-13-20(27-29(23)25(19)31)17-7-9-18(32-2)10-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 444.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).