N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C30H23N3O2 — CID 68774221

IUPACN-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H23N3O2/c31-18-21-10-12-22(13-11-21)19-32-29(34)28-26-8-4-5-9-27(26)30(35)33(28)20-23-14-16-25(17-15-23)24-6-2-1-3-7-24/h1-17,28H,19-20H2,(H,32,34)
InChIKeyKVSXFKXHWSKNSC-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.24
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 68774221) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID68774221
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC NameN-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H23N3O2/c31-18-21-10-12-22(13-11-21)19-32-29(34)28-26-8-4-5-9-27(26)30(35)33(28)20-23-14-16-25(17-15-23)24-6-2-1-3-7-24/h1-17,28H,19-20H2,(H,32,34)
InChIKeyKVSXFKXHWSKNSC-UHFFFAOYSA-N
XLogP5.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 68774221) is N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is N#Cc1ccc(CNC(=O)C2c3ccccc3C(=O)N2Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is KVSXFKXHWSKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2/c31-18-21-10-12-22(13-11-21)19-32-29(34)28-26-8-4-5-9-27(26)30(35)33(28)20-23-14-16-25(17-15-23)24-6-2-1-3-7-24/h1-17,28H,19-20H2,(H,32,34).
What are the key properties of N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).