10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C16H15N5O4 — CID 135413677

IUPAC10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1OC
InChIInChI=1S/C16H15N5O4/c1-24-10-5-3-4-8(13(10)25-2)9-6-11(22)19-14-12(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)
InChIKeyOJVRTRRCGXBOOQ-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.91
Rot. Bonds3

About 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413677) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413677
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1OC
InChIInChI=1S/C16H15N5O4/c1-24-10-5-3-4-8(13(10)25-2)9-6-11(22)19-14-12(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)
InChIKeyOJVRTRRCGXBOOQ-UHFFFAOYSA-N
XLogP0.91
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione with MolForge

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Related Compounds

(10S)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831171
(10R)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831172
10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413840
(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831130
(10R)-10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831126
(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135952578
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
(4S)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800406
5-(2,3-dimethoxyphenyl)-2-thiomorpholin-4-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135637833
4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621011
4-(2,3-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634900
(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930905

Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413677) is 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is COc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1OC.
What is the InChIKey of 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is OJVRTRRCGXBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-24-10-5-3-4-8(13(10)25-2)9-6-11(22)19-14-12(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23).
What are the key properties of 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 341.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 135413677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).