2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

C23H27N3O3 — CID 57265870

IUPAC2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1C1CCC(=NN)C2CN(Cc3ccccc3)CC21C(=O)O
InChIInChI=1S/C23H27N3O3/c1-29-21-10-6-5-9-17(21)18-11-12-20(25-24)19-14-26(15-23(18,19)22(27)28)13-16-7-3-2-4-8-16/h2-10,18-19H,11-15,24H2,1H3,(H,27,28)
InChIKeyNSQMZCDMLNBXCB-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.09
Rot. Bonds5

About 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 57265870) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID57265870
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1C1CCC(=NN)C2CN(Cc3ccccc3)CC21C(=O)O
InChIInChI=1S/C23H27N3O3/c1-29-21-10-6-5-9-17(21)18-11-12-20(25-24)19-14-26(15-23(18,19)22(27)28)13-16-7-3-2-4-8-16/h2-10,18-19H,11-15,24H2,1H3,(H,27,28)
InChIKeyNSQMZCDMLNBXCB-UHFFFAOYSA-N
XLogP3.09
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (CID 57265870) is 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is COc1ccccc1C1CCC(=NN)C2CN(Cc3ccccc3)CC21C(=O)O.
What is the InChIKey of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is NSQMZCDMLNBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-21-10-6-5-9-17(21)18-11-12-20(25-24)19-14-26(15-23(18,19)22(27)28)13-16-7-3-2-4-8-16/h2-10,18-19H,11-15,24H2,1H3,(H,27,28).
What are the key properties of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 57265870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).