[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate

C28H25N3O5 — CID 155556561

IUPAC[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate
SMILESO=C(N/N=C1\CC[C@@H]2[C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]2OC(=O)c1ccccc1)c1ccncc1
InChIInChI=1S/C28H25N3O5/c32-26(18-13-15-29-16-14-18)31-30-22-12-11-21-23(35-27(33)19-7-3-1-4-8-19)17-24(25(21)22)36-28(34)20-9-5-2-6-10-20/h1-10,13-16,21,23-25H,11-12,17H2,(H,31,32)/b30-22+/t21-,23-,24+,25+/m0/s1
InChIKeyNJRRDHODIALAST-PKHQLOEWSA-N
MW483.52 g/mol
LogP4.05
Rot. Bonds6

About [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate

[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate (PubChem CID 155556561) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate
PubChem CID155556561
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate
SMILESO=C(N/N=C1\CC[C@@H]2[C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]2OC(=O)c1ccccc1)c1ccncc1
InChIInChI=1S/C28H25N3O5/c32-26(18-13-15-29-16-14-18)31-30-22-12-11-21-23(35-27(33)19-7-3-1-4-8-19)17-24(25(21)22)36-28(34)20-9-5-2-6-10-20/h1-10,13-16,21,23-25H,11-12,17H2,(H,31,32)/b30-22+/t21-,23-,24+,25+/m0/s1
InChIKeyNJRRDHODIALAST-PKHQLOEWSA-N
XLogP4.05
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate with MolForge

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Related Compounds

N-(cyclohexylideneamino)pyridine-4-carboxamide
CID 27256
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
N-[(E)-[(2E)-1,2-diphenyl-2-(pyridine-4-carbonylhydrazinylidene)ethylidene]amino]pyridine-4-carboxamide
CID 46202828
N-[(E)-(2-nitrocyclohexylidene)amino]pyridine-4-carboxamide
CID 6372774
N-[(Z)-[(1S,4S,6S)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-4-carboxamide
CID 5418618
N-(cyclododecylideneamino)benzamide
CID 4147051
N-(cyclooctylideneamino)pyridine-4-carboxamide;3-hydroxybenzoic acid
CID 139196016
[(2R,4S)-2,4-diaminocyclopentyl] pyridine-4-carboxylate
CID 143194108
N-[(4-phenylcyclohexylidene)amino]pyridine-3-carboxamide
CID 556058
cyclohexyl 4-(pyridine-4-carbonylamino)benzoate
CID 719338
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
N-[[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]pyridine-4-carboxamide
CID 129432071

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate?
The IUPAC name of [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate (CID 155556561) is [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate.
What is the SMILES notation for [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate?
The canonical SMILES for [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate is O=C(N/N=C1\CC[C@@H]2[C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]2OC(=O)c1ccccc1)c1ccncc1.
What is the InChIKey of [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate?
The InChIKey is NJRRDHODIALAST-PKHQLOEWSA-N. The full InChI is InChI=1S/C28H25N3O5/c32-26(18-13-15-29-16-14-18)31-30-22-12-11-21-23(35-27(33)19-7-3-1-4-8-19)17-24(25(21)22)36-28(34)20-9-5-2-6-10-20/h1-10,13-16,21,23-25H,11-12,17H2,(H,31,32)/b30-22+/t21-,23-,24+,25+/m0/s1.
What are the key properties of [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate?
[(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate has a molecular weight of 483.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,4E,6aR)-3-benzoyloxy-4-(pyridine-4-carbonylhydrazinylidene)-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl] benzoate is sourced from PubChem (CID 155556561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).