methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate

C24H17N3O5 — CID 4860599

IUPACmethyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1
InChIInChI=1S/C24H17N3O5/c1-26-21-18(22(29)27(2)24(26)31)16(12-8-10-13(11-9-12)23(30)32-3)17-19(25-21)14-6-4-5-7-15(14)20(17)28/h4-11H,1-3H3
InChIKeyXJODRQZAWYEVGS-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.30
Rot. Bonds2

About methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate

methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate (PubChem CID 4860599) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
PubChem CID4860599
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1
InChIInChI=1S/C24H17N3O5/c1-26-21-18(22(29)27(2)24(26)31)16(12-8-10-13(11-9-12)23(30)32-3)17-19(25-21)14-6-4-5-7-15(14)20(17)28/h4-11H,1-3H3
InChIKeyXJODRQZAWYEVGS-UHFFFAOYSA-N
XLogP2.30
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate 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

2-(4-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
CID 4860583
2-(2-bromophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
CID 4860584
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate
CID 130204568
methyl 7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 822286
N-[2-(2-methoxyphenyl)ethyl]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53085401
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
CID 7475877
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
methyl 4-(5-methyl-4-oxo-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-6-yl)benzoate
CID 24983127
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 4-(4-chloro-9-methylpyrimido[4,5-b]indol-2-yl)benzoate
CID 87827390
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate?
The IUPAC name of methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate (CID 4860599) is methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate?
The canonical SMILES for methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate is COC(=O)c1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1.
What is the InChIKey of methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate?
The InChIKey is XJODRQZAWYEVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-26-21-18(22(29)27(2)24(26)31)16(12-8-10-13(11-9-12)23(30)32-3)17-19(25-21)14-6-4-5-7-15(14)20(17)28/h4-11H,1-3H3.
What are the key properties of methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate?
methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate has a molecular weight of 427.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate is sourced from PubChem (CID 4860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).