diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

C26H26N2O5 — CID 132537034

IUPACdiethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C#N)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)21-12-18(14-27)10-11-19(21)13-20-16-28(23(29)22(20)26)15-17-8-6-5-7-9-17/h5-12,20,22H,3-4,13,15-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyGDAVPMKYKJGFPW-IRLDBZIGSA-N
MW446.50 g/mol
LogP2.75
Rot. Bonds6

About diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate

diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (PubChem CID 132537034) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
PubChem CID132537034
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namediethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2cc(C#N)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)21-12-18(14-27)10-11-19(21)13-20-16-28(23(29)22(20)26)15-17-8-6-5-7-9-17/h5-12,20,22H,3-4,13,15-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyGDAVPMKYKJGFPW-IRLDBZIGSA-N
XLogP2.75
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The IUPAC name of diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate (CID 132537034) is diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate.
What is the SMILES notation for diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The canonical SMILES for diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2cc(C#N)ccc2C[C@@H]2CN(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
The InChIKey is GDAVPMKYKJGFPW-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)21-12-18(14-27)10-11-19(21)13-20-16-28(23(29)22(20)26)15-17-8-6-5-7-9-17/h5-12,20,22H,3-4,13,15-16H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate?
diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,9aS)-2-benzyl-6-cyano-3-oxo-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate is sourced from PubChem (CID 132537034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).