5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile

C30H22N4O3 — CID 139234554

IUPAC5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C30H22N4O3/c1-36-21-12-8-18(9-13-21)25-23(16-31)28(33)24(17-32)26-27(25)29(19-10-14-22(37-2)15-11-19)34(30(26)35)20-6-4-3-5-7-20/h3-15,29H,33H2,1-2H3
InChIKeyWRUCOPDWSOIODQ-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.45
Rot. Bonds5

About 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile

5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile (PubChem CID 139234554) has the molecular formula C30H22N4O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile
PubChem CID139234554
Molecular FormulaC30H22N4O3
Molecular Weight486.53 g/mol
Exact Mass486.17
IUPAC Name5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C30H22N4O3/c1-36-21-12-8-18(9-13-21)25-23(16-31)28(33)24(17-32)26-27(25)29(19-10-14-22(37-2)15-11-19)34(30(26)35)20-6-4-3-5-7-20/h3-15,29H,33H2,1-2H3
InChIKeyWRUCOPDWSOIODQ-UHFFFAOYSA-N
XLogP5.45
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-methoxyphenyl)-1-phenylazetidine-2,3-dione
CID 23636202
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
(4S)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 7464452
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1409615
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-2H-quinoline-3-carbonitrile
CID 139231490
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
(4S)-4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 2088681
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
5-amino-2-(4-methoxyphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
CID 71579727
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile?
The IUPAC name of 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile (CID 139234554) is 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile.
What is the SMILES notation for 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile?
The canonical SMILES for 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2C(c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile?
The InChIKey is WRUCOPDWSOIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3/c1-36-21-12-8-18(9-13-21)25-23(16-31)28(33)24(17-32)26-27(25)29(19-10-14-22(37-2)15-11-19)34(30(26)35)20-6-4-3-5-7-20/h3-15,29H,33H2,1-2H3.
What are the key properties of 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile?
5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile has a molecular weight of 486.53 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,7-bis(4-methoxyphenyl)-3-oxo-2-phenyl-1H-isoindole-4,6-dicarbonitrile is sourced from PubChem (CID 139234554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).