methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate

C21H18N4O4 — CID 84818992

IUPACmethyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2C)cc1
InChIInChI=1S/C21H18N4O4/c1-12-4-9-17-23-18-15(20(27)25(17)11-12)10-16(24(18)2)19(26)22-14-7-5-13(6-8-14)21(28)29-3/h4-11H,1-3H3,(H,22,26)
InChIKeyAFTTVJCJROUUCK-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate

methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate (PubChem CID 84818992) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
PubChem CID84818992
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2C)cc1
InChIInChI=1S/C21H18N4O4/c1-12-4-9-17-23-18-15(20(27)25(17)11-12)10-16(24(18)2)19(26)22-14-7-5-13(6-8-14)21(28)29-3/h4-11H,1-3H3,(H,22,26)
InChIKeyAFTTVJCJROUUCK-UHFFFAOYSA-N
XLogP2.53
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate with MolForge

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Related Compounds

6,12-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818925
N-[(2S)-1-methoxypropan-2-yl]-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 51507019
N-benzhydryl-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84819004
N-(4-fluorophenyl)-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 3670742
N-(3-imidazol-1-ylpropyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 665924
6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818893
N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818990
N-(4-chlorophenyl)-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4624085
methyl 6-imino-13-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 1077494
6,10-dimethyl-2-oxo-N-(4-phenoxyphenyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 5153426
5-(2,3-dihydroindole-1-carbonyl)-6,12-dimethyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 84818962
N-(4-carbamoylphenyl)-6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4905095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate (CID 84818992) is methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2C)cc1.
What is the InChIKey of methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
The InChIKey is AFTTVJCJROUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-12-4-9-17-23-18-15(20(27)25(17)11-12)10-16(24(18)2)19(26)22-14-7-5-13(6-8-14)21(28)29-3/h4-11H,1-3H3,(H,22,26).
What are the key properties of methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate?
methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]benzoate is sourced from PubChem (CID 84818992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).