N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide

C22H30N4O4 — CID 7551735

IUPACN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H30N4O4/c1-3-25(4-2)16-11-9-15(10-12-16)20(28)24-23-19(27)13-14-26-21(29)17-7-5-6-8-18(17)22(26)30/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyGYDQNYCAIRXNAT-ROUUACIJSA-N
MW414.51 g/mol
LogP1.86
Rot. Bonds7

About N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide

N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide (PubChem CID 7551735) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide.

Molecular Properties

Compound NameN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide
PubChem CID7551735
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C22H30N4O4/c1-3-25(4-2)16-11-9-15(10-12-16)20(28)24-23-19(27)13-14-26-21(29)17-7-5-6-8-18(17)22(26)30/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyGYDQNYCAIRXNAT-ROUUACIJSA-N
XLogP1.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide with MolForge

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
N'-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(1H-benzimidazol-2-ylsulfanylmethyl)benzohydrazide
CID 2412655
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
N'-[4-(diethylamino)benzoyl]-1-methylsulfonylpiperidine-4-carbohydrazide
CID 25379649
4-(diethylamino)-N'-[2-[3-(trifluoromethyl)piperidin-1-yl]acetyl]benzohydrazide
CID 17467918
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50938532
4-(diethylamino)-N'-[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]benzohydrazide
CID 25351035
N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 9075646
4-(diethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104957212

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide?
The IUPAC name of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide (CID 7551735) is N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide.
What is the SMILES notation for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide?
The canonical SMILES for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide is CCN(CC)c1ccc(C(=O)NNC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide?
The InChIKey is GYDQNYCAIRXNAT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-25(4-2)16-11-9-15(10-12-16)20(28)24-23-19(27)13-14-26-21(29)17-7-5-6-8-18(17)22(26)30/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1.
What are the key properties of N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide?
N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide has a molecular weight of 414.51 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-4-(diethylamino)benzohydrazide is sourced from PubChem (CID 7551735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).