methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate

C15H18N6O3 — CID 163675432

IUPACmethyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N2CC3CNC24C(=O)NC(N)=NC4=N3)CC1
InChIInChI=1S/C15H18N6O3/c1-24-11(22)8-2-4-10(5-3-8)21-7-9-6-17-15(21)12(18-9)19-14(16)20-13(15)23/h2,4,9,17H,3,5-7H2,1H3,(H3,16,18,19,20,23)
InChIKeyJGGOZEBAMHYTGX-UHFFFAOYSA-N
MW330.35 g/mol
LogP-1.41
Rot. Bonds2

About methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate

methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 163675432) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID163675432
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Namemethyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N2CC3CNC24C(=O)NC(N)=NC4=N3)CC1
InChIInChI=1S/C15H18N6O3/c1-24-11(22)8-2-4-10(5-3-8)21-7-9-6-17-15(21)12(18-9)19-14(16)20-13(15)23/h2,4,9,17H,3,5-7H2,1H3,(H3,16,18,19,20,23)
InChIKeyJGGOZEBAMHYTGX-UHFFFAOYSA-N
XLogP-1.41
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate 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

ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
methyl 4-(bromomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 143221663
methyl 4-(4-acetylcyclohexa-1,3-dien-1-yl)cyclohepta-1,3-diene-1-carboxylate
CID 138657175
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
methyl 4-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]cyclohexa-1,3-diene-1-carboxylate
CID 163911981
methyl 2-(2,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 80572856
methyl 5-amino-2-(3-hydroxy-4-methylpiperidin-1-yl)pyridine-4-carboxylate
CID 114090703
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087
dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
methyl 2-(aminomethyl)-3,4-dihydropyridine-5-carboxylate
CID 139418915
methyl 5-amino-2-(3-propan-2-ylpyrrolidin-1-yl)pyridine-4-carboxylate
CID 114090571

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate (CID 163675432) is methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(N2CC3CNC24C(=O)NC(N)=NC4=N3)CC1.
What is the InChIKey of methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is JGGOZEBAMHYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-24-11(22)8-2-4-10(5-3-8)21-7-9-6-17-15(21)12(18-9)19-14(16)20-13(15)23/h2,4,9,17H,3,5-7H2,1H3,(H3,16,18,19,20,23).
What are the key properties of methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate?
methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of -1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-oxo-3,5,7,10,11-pentazatricyclo[6.2.2.01,6]dodeca-4,6-dien-10-yl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163675432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).