N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide

C29H24N4O3 — CID 5329911

IUPACN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C29H24N4O3/c1-18-6-5-9-22(16-18)32-29(36)31-21-12-10-19(11-13-21)23-14-15-25(26-24(23)17-30-28(26)35)33-27(34)20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyWLYXXRYIFCMOEL-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.80
Rot. Bonds5

About N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide

N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide (PubChem CID 5329911) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide
PubChem CID5329911
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC NameN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C29H24N4O3/c1-18-6-5-9-22(16-18)32-29(36)31-21-12-10-19(11-13-21)23-14-15-25(26-24(23)17-30-28(26)35)33-27(34)20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyWLYXXRYIFCMOEL-UHFFFAOYSA-N
XLogP5.80
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide?
The IUPAC name of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide (CID 5329911) is N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide.
What is the SMILES notation for N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide?
The canonical SMILES for N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4)c4c3CNC4=O)cc2)c1.
What is the InChIKey of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide?
The InChIKey is WLYXXRYIFCMOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-18-6-5-9-22(16-18)32-29(36)31-21-12-10-19(11-13-21)23-14-15-25(26-24(23)17-30-28(26)35)33-27(34)20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36).
What are the key properties of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide?
N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide has a molecular weight of 476.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]benzamide is sourced from PubChem (CID 5329911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).