[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H21N3O4 — CID 4530290

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4/c27-15-18-10-12-22(13-11-18)28-24(30)17-33-26(32)23-14-20-8-4-5-9-21(20)16-29(23)25(31)19-6-2-1-3-7-19/h1-13,23H,14,16-17H2,(H,28,30)
InChIKeyXTLOXKVTOAEXHI-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.31
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4530290) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4530290
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4/c27-15-18-10-12-22(13-11-18)28-24(30)17-33-26(32)23-14-20-8-4-5-9-21(20)16-29(23)25(31)19-6-2-1-3-7-19/h1-13,23H,14,16-17H2,(H,28,30)
InChIKeyXTLOXKVTOAEXHI-UHFFFAOYSA-N
XLogP3.31
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4530290) is [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is N#Cc1ccc(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is XTLOXKVTOAEXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c27-15-18-10-12-22(13-11-18)28-24(30)17-33-26(32)23-14-20-8-4-5-9-21(20)16-29(23)25(31)19-6-2-1-3-7-19/h1-13,23H,14,16-17H2,(H,28,30).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4530290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).