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

C24H29N3O3 — CID 70273035

IUPAC2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1C1CCC(=NN)C2C(C)N(Cc3ccccc3)CC12C(=O)O
InChIInChI=1S/C24H29N3O3/c1-16-22-20(26-25)13-12-19(18-10-6-7-11-21(18)30-2)24(22,23(28)29)15-27(16)14-17-8-4-3-5-9-17/h3-11,16,19,22H,12-15,25H2,1-2H3,(H,28,29)
InChIKeyRQLCFDUGJWDILA-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.48
Rot. Bonds5

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

2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 70273035) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID70273035
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1C1CCC(=NN)C2C(C)N(Cc3ccccc3)CC12C(=O)O
InChIInChI=1S/C24H29N3O3/c1-16-22-20(26-25)13-12-19(18-10-6-7-11-21(18)30-2)24(22,23(28)29)15-27(16)14-17-8-4-3-5-9-17/h3-11,16,19,22H,12-15,25H2,1-2H3,(H,28,29)
InChIKeyRQLCFDUGJWDILA-UHFFFAOYSA-N
XLogP3.48
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.48
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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Related Compounds

2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
CID 57265870
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(2S,5R)-1-benzyl-5-hydroxy-2-(2-methoxyphenyl)-5-methylpiperidin-4-one
CID 95988908
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
[8-benzyl-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-2-yl] acetate
CID 6487793
[(3R,4R)-1-benzyl-4-(2-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 67782895
(5S,9S)-1-benzyl-9-(2-methoxyphenyl)-1,7-diazaspiro[4.4]nonane-2,6-dione
CID 12968985
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
3-benzyl-2-(2-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidin-4-one
CID 87150981
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (CID 70273035) is 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is COc1ccccc1C1CCC(=NN)C2C(C)N(Cc3ccccc3)CC12C(=O)O.
What is the InChIKey of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is RQLCFDUGJWDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16-22-20(26-25)13-12-19(18-10-6-7-11-21(18)30-2)24(22,23(28)29)15-27(16)14-17-8-4-3-5-9-17/h3-11,16,19,22H,12-15,25H2,1-2H3,(H,28,29).
What are the key properties of 2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 3.48, 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-methyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 70273035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).