[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

C21H25N3O6 — CID 8835474

IUPAC[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCOc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-16-10-9-13(12-17(16)29-2)19(22)23-30-18(25)8-5-11-24-20(26)14-6-3-4-7-15(14)21(24)27/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3,(H2,22,23)/t14-,15+
InChIKeyTXXBZCJMCQQBMG-GASCZTMLSA-N
MW415.45 g/mol
LogP1.60
Rot. Bonds8

About [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (PubChem CID 8835474) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.

Molecular Properties

Compound Name[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
PubChem CID8835474
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCOc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-16-10-9-13(12-17(16)29-2)19(22)23-30-18(25)8-5-11-24-20(26)14-6-3-4-7-15(14)21(24)27/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3,(H2,22,23)/t14-,15+
InChIKeyTXXBZCJMCQQBMG-GASCZTMLSA-N
XLogP1.60
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The IUPAC name of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (CID 8835474) is [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.
What is the SMILES notation for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The canonical SMILES for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is COc1ccc(/C(N)=N/OC(=O)CCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OC.
What is the InChIKey of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The InChIKey is TXXBZCJMCQQBMG-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-16-10-9-13(12-17(16)29-2)19(22)23-30-18(25)8-5-11-24-20(26)14-6-3-4-7-15(14)21(24)27/h3-4,9-10,12,14-15H,5-8,11H2,1-2H3,(H2,22,23)/t14-,15+.
What are the key properties of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate has a molecular weight of 415.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is sourced from PubChem (CID 8835474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).