methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate

C21H23N3O3 — CID 139050184

IUPACmethyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate
SMILESCOC(=O)[C@]12CCC=C3C=CC(=O)N(CCC/C1=N\Nc1ccccc1)[C@H]32
InChIInChI=1S/C21H23N3O3/c1-27-20(26)21-13-5-7-15-11-12-18(25)24(19(15)21)14-6-10-17(21)23-22-16-8-3-2-4-9-16/h2-4,7-9,11-12,19,22H,5-6,10,13-14H2,1H3/b23-17+/t19-,21-/m1/s1
InChIKeyJCERBFIKKIOEMW-ALOXWWKMSA-N
MW365.43 g/mol
LogP2.89
Rot. Bonds3

About methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate

methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate (PubChem CID 139050184) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate
PubChem CID139050184
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namemethyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate
SMILESCOC(=O)[C@]12CCC=C3C=CC(=O)N(CCC/C1=N\Nc1ccccc1)[C@H]32
InChIInChI=1S/C21H23N3O3/c1-27-20(26)21-13-5-7-15-11-12-18(25)24(19(15)21)14-6-10-17(21)23-22-16-8-3-2-4-9-16/h2-4,7-9,11-12,19,22H,5-6,10,13-14H2,1H3/b23-17+/t19-,21-/m1/s1
InChIKeyJCERBFIKKIOEMW-ALOXWWKMSA-N
XLogP2.89
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 177493335
methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate?
The IUPAC name of methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate (CID 139050184) is methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate.
What is the SMILES notation for methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate?
The canonical SMILES for methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate is COC(=O)[C@]12CCC=C3C=CC(=O)N(CCC/C1=N\Nc1ccccc1)[C@H]32.
What is the InChIKey of methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate?
The InChIKey is JCERBFIKKIOEMW-ALOXWWKMSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-20(26)21-13-5-7-15-11-12-18(25)24(19(15)21)14-6-10-17(21)23-22-16-8-3-2-4-9-16/h2-4,7-9,11-12,19,22H,5-6,10,13-14H2,1H3/b23-17+/t19-,21-/m1/s1.
What are the key properties of methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate?
methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,10E,14R)-2-oxo-10-(phenylhydrazinylidene)-1-azatricyclo[7.4.1.05,14]tetradeca-3,5-diene-9-carboxylate is sourced from PubChem (CID 139050184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).