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

C28H23N5O3 — CID 5329912

IUPACN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4cccnc4)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C28H23N5O3/c1-17-4-2-6-21(14-17)32-28(36)31-20-9-7-18(8-10-20)22-11-12-24(25-23(22)16-30-27(25)35)33-26(34)19-5-3-13-29-15-19/h2-15H,16H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyWJRNKVIXFNDUOA-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.20
Rot. Bonds5

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

N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide (PubChem CID 5329912) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide
PubChem CID5329912
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC NameN-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4cccnc4)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C28H23N5O3/c1-17-4-2-6-21(14-17)32-28(36)31-20-9-7-18(8-10-20)22-11-12-24(25-23(22)16-30-27(25)35)33-26(34)19-5-3-13-29-15-19/h2-15H,16H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyWJRNKVIXFNDUOA-UHFFFAOYSA-N
XLogP5.20
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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]pyridine-3-carboxamide?
The IUPAC name of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide (CID 5329912) is N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)c4cccnc4)c4c3CNC4=O)cc2)c1.
What is the InChIKey of N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide?
The InChIKey is WJRNKVIXFNDUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c1-17-4-2-6-21(14-17)32-28(36)31-20-9-7-18(8-10-20)22-11-12-24(25-23(22)16-30-27(25)35)33-26(34)19-5-3-13-29-15-19/h2-15H,16H2,1H3,(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]pyridine-3-carboxamide?
N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]pyridine-3-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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]pyridine-3-carboxamide is sourced from PubChem (CID 5329912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).