dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate

C23H16N4O5 — CID 30466241

IUPACdimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c1
InChIInChI=1S/C23H16N4O5/c1-31-21(29)13-9-14(22(30)32-2)11-15(10-13)26-8-7-18-16(20(26)28)12-24-23-25-17-5-3-4-6-19(17)27(18)23/h3-12H,1-2H3
InChIKeyIATAVWRRIFEWCV-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.76
Rot. Bonds3

About dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate

dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate (PubChem CID 30466241) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate
PubChem CID30466241
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Namedimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c1
InChIInChI=1S/C23H16N4O5/c1-31-21(29)13-9-14(22(30)32-2)11-15(10-13)26-8-7-18-16(20(26)28)12-24-23-25-17-5-3-4-6-19(17)27(18)23/h3-12H,1-2H3
InChIKeyIATAVWRRIFEWCV-UHFFFAOYSA-N
XLogP2.76
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate 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

methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
1-Dimethylcarbamoyl-3-[4-(2-methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10791349
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
1-Dimethylcarbamoyl-6-(4-fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10841126
1-Dimethylcarbamoyl-3-{2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-acetyl}-1H-indole-4-carboxylic acid methyl ester
CID 10767539
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-6-phenylethynyl-1H-indole-4-carboxylic acid methyl ester
CID 10793625
1-Dimethylcarbamoyl-3-[7-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-heptanoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10505183
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1-(pyrrolidine-1-carbonyl)-1H-indole-4-carboxylic acid methyl ester
CID 10554008
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid ethyl ester
CID 10625500
1-Dimethylcarbamoyl-3-[3-fluoro-4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10625598
1-Methylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10672408

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate (CID 30466241) is dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(cnc4nc5ccccc5n43)c2=O)c1.
What is the InChIKey of dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate?
The InChIKey is IATAVWRRIFEWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5/c1-31-21(29)13-9-14(22(30)32-2)11-15(10-13)26-8-7-18-16(20(26)28)12-24-23-25-17-5-3-4-6-19(17)27(18)23/h3-12H,1-2H3.
What are the key properties of dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 30466241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).