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

C21H18N2O5 — CID 99806587

IUPACmethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@@H](C)C4)cc1
InChIInChI=1S/C21H18N2O5/c1-11-10-13-4-3-5-15-17(13)23(11)20(26)16(18(15)24)19(25)22-14-8-6-12(7-9-14)21(27)28-2/h3-9,11,24H,10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyQUAGWHBFFZETHE-NSHDSACASA-N
MW378.38 g/mol
LogP2.86
Rot. Bonds3

About 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

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 (PubChem CID 99806587) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID99806587
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@@H](C)C4)cc1
InChIInChI=1S/C21H18N2O5/c1-11-10-13-4-3-5-15-17(13)23(11)20(26)16(18(15)24)19(25)22-14-8-6-12(7-9-14)21(27)28-2/h3-9,11,24H,10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyQUAGWHBFFZETHE-NSHDSACASA-N
XLogP2.86
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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)-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
(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
9-hydroxy-N-(4-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676962
methyl 4-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54679619
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
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54687566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@@H](C)C4)cc1.
What is the InChIKey of 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?
The InChIKey is QUAGWHBFFZETHE-NSHDSACASA-N. The full InChI is InChI=1S/C21H18N2O5/c1-11-10-13-4-3-5-15-17(13)23(11)20(26)16(18(15)24)19(25)22-14-8-6-12(7-9-14)21(27)28-2/h3-9,11,24H,10H2,1-2H3,(H,22,25)/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).