3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide

C21H23N5O4 — CID 51516166

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
SMILESCn1c(CC(=O)NNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc21
InChIInChI=1S/C21H23N5O4/c1-25-16-9-5-4-8-15(16)22-17(25)12-19(28)24-23-18(27)10-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,14-/m0/s1
InChIKeyXHJYEYWHDRUWDH-KBPBESRZSA-N
MW409.45 g/mol
LogP0.60
Rot. Bonds5

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide (PubChem CID 51516166) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
PubChem CID51516166
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
SMILESCn1c(CC(=O)NNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc21
InChIInChI=1S/C21H23N5O4/c1-25-16-9-5-4-8-15(16)22-17(25)12-19(28)24-23-18(27)10-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,14-/m0/s1
InChIKeyXHJYEYWHDRUWDH-KBPBESRZSA-N
XLogP0.60
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide (CID 51516166) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide is Cn1c(CC(=O)NNC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc2ccccc21.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide?
The InChIKey is XHJYEYWHDRUWDH-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-25-16-9-5-4-8-15(16)22-17(25)12-19(28)24-23-18(27)10-11-26-20(29)13-6-2-3-7-14(13)21(26)30/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,27)(H,24,28)/t13-,14-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide has a molecular weight of 409.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide is sourced from PubChem (CID 51516166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).