propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate

C23H22N2O5 — CID 91901375

IUPACpropyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1
InChIInChI=1S/C23H22N2O5/c1-3-11-30-23(29)14-7-9-16(10-8-14)24-21(27)18-20(26)17-6-4-5-15-12-13(2)25(19(15)17)22(18)28/h4-10,13,26H,3,11-12H2,1-2H3,(H,24,27)
InChIKeyGREVIGVBPSVSHK-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.64
Rot. Bonds5

About propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate

propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate (PubChem CID 91901375) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
PubChem CID91901375
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namepropyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1
InChIInChI=1S/C23H22N2O5/c1-3-11-30-23(29)14-7-9-16(10-8-14)24-21(27)18-20(26)17-6-4-5-15-12-13(2)25(19(15)17)22(18)28/h4-10,13,26H,3,11-12H2,1-2H3,(H,24,27)
InChIKeyGREVIGVBPSVSHK-UHFFFAOYSA-N
XLogP3.64
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]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

methyl 4-[[(2S)-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl]amino]benzoate
CID 99806587
methyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
CID 91901373
(2R)-9-hydroxy-2-methyl-11-oxo-N-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 124635434
methyl 2-[[(2S)-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl]amino]benzoate
CID 125145853
butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate
CID 92878828
propyl 4-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54683102
(2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 99806611
(2S)-9-hydroxy-N-(4-methoxy-2-methylphenyl)-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 124635080
(2R)-N-[(4-chlorophenyl)methyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 99806605
N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 91901397
propyl 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxoisoquinoline-3-carbonyl]amino]benzoate
CID 54682924
2-(diethylamino)ethyl 4-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzoate
CID 54697692

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate (CID 91901375) is propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1.
What is the InChIKey of propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate?
The InChIKey is GREVIGVBPSVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-11-30-23(29)14-7-9-16(10-8-14)24-21(27)18-20(26)17-6-4-5-15-12-13(2)25(19(15)17)22(18)28/h4-10,13,26H,3,11-12H2,1-2H3,(H,24,27).
What are the key properties of propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate?
propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate is sourced from PubChem (CID 91901375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).