[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C25H22N2O2 — CID 7198854

IUPAC[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)O[C@H](C)C#N)c2C1
InChIInChI=1S/C25H22N2O2/c1-16-12-19(14-18-8-4-3-5-9-18)24-21(13-16)23(25(28)29-17(2)15-26)20-10-6-7-11-22(20)27-24/h3-11,14,16-17H,12-13H2,1-2H3/b19-14+/t16-,17+/m0/s1
InChIKeyJEXWBLFHMKTLOH-XSIYCUCZSA-N
MW382.46 g/mol
LogP5.43
Rot. Bonds3

About [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 7198854) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID7198854
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)O[C@H](C)C#N)c2C1
InChIInChI=1S/C25H22N2O2/c1-16-12-19(14-18-8-4-3-5-9-18)24-21(13-16)23(25(28)29-17(2)15-26)20-10-6-7-11-22(20)27-24/h3-11,14,16-17H,12-13H2,1-2H3/b19-14+/t16-,17+/m0/s1
InChIKeyJEXWBLFHMKTLOH-XSIYCUCZSA-N
XLogP5.43
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 7198854) is [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is C[C@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)O[C@H](C)C#N)c2C1.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is JEXWBLFHMKTLOH-XSIYCUCZSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-12-19(14-18-8-4-3-5-9-18)24-21(13-16)23(25(28)29-17(2)15-26)20-10-6-7-11-22(20)27-24/h3-11,14,16-17H,12-13H2,1-2H3/b19-14+/t16-,17+/m0/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 7198854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).