N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide

C23H23N3O4 — CID 7227666

IUPACN-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide
SMILESC/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C23H23N3O4/c1-14(24-25-21(28)19-8-4-5-9-20(19)27)15-10-12-16(13-11-15)26-22(29)17-6-2-3-7-18(17)23(26)30/h4-5,8-13,17-18,27H,2-3,6-7H2,1H3,(H,25,28)/b24-14+/t17-,18+
InChIKeyLBPSOPUFTJZYRK-WWXVOHRASA-N
MW405.45 g/mol
LogP3.23
Rot. Bonds4

About N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide

N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide (PubChem CID 7227666) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide
PubChem CID7227666
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide
SMILESC/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C23H23N3O4/c1-14(24-25-21(28)19-8-4-5-9-20(19)27)15-10-12-16(13-11-15)26-22(29)17-6-2-3-7-18(17)23(26)30/h4-5,8-13,17-18,27H,2-3,6-7H2,1H3,(H,25,28)/b24-14+/t17-,18+
InChIKeyLBPSOPUFTJZYRK-WWXVOHRASA-N
XLogP3.23
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659268
(3aR,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659267
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
CID 4301552
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
2-methyl-N-[1-[4-[C-methyl-N-[(2-methylbenzoyl)amino]carbonimidoyl]phenyl]ethylideneamino]benzamide
CID 6792340
(3aR,7aR)-2-(4-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7035661
(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153
N-[[cyclohexyl(phenyl)methylidene]amino]-2-hydroxybenzamide
CID 3970319

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide (CID 7227666) is N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide is C/C(=N\NC(=O)c1ccccc1O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide?
The InChIKey is LBPSOPUFTJZYRK-WWXVOHRASA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14(24-25-21(28)19-8-4-5-9-20(19)27)15-10-12-16(13-11-15)26-22(29)17-6-2-3-7-18(17)23(26)30/h4-5,8-13,17-18,27H,2-3,6-7H2,1H3,(H,25,28)/b24-14+/t17-,18+.
What are the key properties of N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide?
N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide has a molecular weight of 405.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]ethylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 7227666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).