ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate

C23H24N2O5 — CID 98092584

IUPACethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C(=O)N(C)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1
InChIInChI=1S/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,19H,4,13H2,1-3H3,(H,24,26)/t17-,19-,23+/m1/s1
InChIKeyJTACJWZZFAPPCS-BOCKYXSRSA-N
MW408.45 g/mol
LogP3.17
Rot. Bonds4

About ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate

ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate (PubChem CID 98092584) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
PubChem CID98092584
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2C(=O)N(C)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1
InChIInChI=1S/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,19H,4,13H2,1-3H3,(H,24,26)/t17-,19-,23+/m1/s1
InChIKeyJTACJWZZFAPPCS-BOCKYXSRSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate with MolForge

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Related Compounds

10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 3240326
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
ethyl 4-[[3-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzoyl]amino]benzoate
CID 46251126
N-(2,5-dimethylphenyl)-10-ethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23903975
16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 3764153
ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 1147518
(1R,9R,12S)-10-ethyl-9-methyl-11-oxo-N-[(1R)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 124719914
(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid
CID 67813301
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447036
(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98200030
ethyl 4-[[3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoyl]amino]benzoate
CID 46507604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate (CID 98092584) is ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2C(=O)N(C)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1.
What is the InChIKey of ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate?
The InChIKey is JTACJWZZFAPPCS-BOCKYXSRSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-29-22(28)14-9-11-15(12-10-14)24-20(26)19-17-13-23(2,25(3)21(19)27)30-18-8-6-5-7-16(17)18/h5-12,17,19H,4,13H2,1-3H3,(H,24,26)/t17-,19-,23+/m1/s1.
What are the key properties of ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate?
ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate is sourced from PubChem (CID 98092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).