N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide

C23H22N4O2 — CID 130430524

IUPACN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide
SMILESN#Cc1ccc(-c2cc(CNC(=O)C3CCOCC3)cc3c2CN(C#N)C3)cc1
InChIInChI=1S/C23H22N4O2/c24-11-16-1-3-18(4-2-16)21-10-17(9-20-13-27(15-25)14-22(20)21)12-26-23(28)19-5-7-29-8-6-19/h1-4,9-10,19H,5-8,12-14H2,(H,26,28)
InChIKeyQJYWFRAIENJBOK-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.06
Rot. Bonds4

About N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide

N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide (PubChem CID 130430524) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide
PubChem CID130430524
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide
SMILESN#Cc1ccc(-c2cc(CNC(=O)C3CCOCC3)cc3c2CN(C#N)C3)cc1
InChIInChI=1S/C23H22N4O2/c24-11-16-1-3-18(4-2-16)21-10-17(9-20-13-27(15-25)14-22(20)21)12-26-23(28)19-5-7-29-8-6-19/h1-4,9-10,19H,5-8,12-14H2,(H,26,28)
InChIKeyQJYWFRAIENJBOK-UHFFFAOYSA-N
XLogP3.06
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430518
N-[[2-cyano-7-(2,4-dicyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 130430432
4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
CID 130430725
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-(2-amino-4-cyanophenyl)oxane-4-carboxamide
CID 78965406
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
6-[(dimethylamino)methyl]-4-phenyl-1,3-dihydroisoindole-2-carbonitrile
CID 130430596
4-N-[(4-cyanophenyl)methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46483680
(3R)-N-[(4-cyanophenyl)methyl]piperidine-3-carboxamide
CID 81124360
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
N-[(6-methoxynaphthalen-2-yl)methyl]oxane-4-carboxamide
CID 30307912

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide (CID 130430524) is N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide is N#Cc1ccc(-c2cc(CNC(=O)C3CCOCC3)cc3c2CN(C#N)C3)cc1.
What is the InChIKey of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide?
The InChIKey is QJYWFRAIENJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-11-16-1-3-18(4-2-16)21-10-17(9-20-13-27(15-25)14-22(20)21)12-26-23(28)19-5-7-29-8-6-19/h1-4,9-10,19H,5-8,12-14H2,(H,26,28).
What are the key properties of N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide?
N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-7-(4-cyanophenyl)-1,3-dihydroisoindol-5-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 130430524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).