[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H27N3O5 — CID 55307114

IUPAC[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC12CCC(C/C1=N/NC(=O)COC(=O)c1cccc(N3C(=O)CCC3=O)c1)C2(C)C
InChIInChI=1S/C23H27N3O5/c1-22(2)15-9-10-23(22,3)17(12-15)24-25-18(27)13-31-21(30)14-5-4-6-16(11-14)26-19(28)7-8-20(26)29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,25,27)/b24-17-
InChIKeyXWPSQHPKYWBFRI-ULJHMMPZSA-N
MW425.49 g/mol
LogP2.82
Rot. Bonds5

About [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55307114) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55307114
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC12CCC(C/C1=N/NC(=O)COC(=O)c1cccc(N3C(=O)CCC3=O)c1)C2(C)C
InChIInChI=1S/C23H27N3O5/c1-22(2)15-9-10-23(22,3)17(12-15)24-25-18(27)13-31-21(30)14-5-4-6-16(11-14)26-19(28)7-8-20(26)29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,25,27)/b24-17-
InChIKeyXWPSQHPKYWBFRI-ULJHMMPZSA-N
XLogP2.82
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322576
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2-methylpyrazole-3-carboxylate
CID 75364388
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 55380175
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55537066
[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 129434418
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204764
2-(2-fluorophenoxy)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 74042000
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 76889459

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55307114) is [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CC12CCC(C/C1=N/NC(=O)COC(=O)c1cccc(N3C(=O)CCC3=O)c1)C2(C)C.
What is the InChIKey of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is XWPSQHPKYWBFRI-ULJHMMPZSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-22(2)15-9-10-23(22,3)17(12-15)24-25-18(27)13-31-21(30)14-5-4-6-16(11-14)26-19(28)7-8-20(26)29/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,25,27)/b24-17-.
What are the key properties of [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 425.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55307114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).