3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide

C26H26N4O5 — CID 26002981

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H26N4O5/c27-15-17-5-7-18(8-6-17)19-9-11-20(12-10-19)35-16-24(32)29-28-23(31)13-14-30-25(33)21-3-1-2-4-22(21)26(30)34/h5-12,21-22H,1-4,13-14,16H2,(H,28,31)(H,29,32)/t21-,22+
InChIKeyKDOYBTWYOYKXSJ-SZPZYZBQSA-N
MW474.52 g/mol
LogP2.32
Rot. Bonds7

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide (PubChem CID 26002981) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide
PubChem CID26002981
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H26N4O5/c27-15-17-5-7-18(8-6-17)19-9-11-20(12-10-19)35-16-24(32)29-28-23(31)13-14-30-25(33)21-3-1-2-4-22(21)26(30)34/h5-12,21-22H,1-4,13-14,16H2,(H,28,31)(H,29,32)/t21-,22+
InChIKeyKDOYBTWYOYKXSJ-SZPZYZBQSA-N
XLogP2.32
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide with MolForge

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Related Compounds

N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
CID 2372181
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CID 8961360
N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46465259
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010367
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7965115
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8928415
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55338149
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
CID 8909426
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46474802

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide (CID 26002981) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide is N#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide?
The InChIKey is KDOYBTWYOYKXSJ-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H26N4O5/c27-15-17-5-7-18(8-6-17)19-9-11-20(12-10-19)35-16-24(32)29-28-23(31)13-14-30-25(33)21-3-1-2-4-22(21)26(30)34/h5-12,21-22H,1-4,13-14,16H2,(H,28,31)(H,29,32)/t21-,22+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide has a molecular weight of 474.52 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide is sourced from PubChem (CID 26002981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).