2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide

C28H26N4O4 — CID 118569698

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C28H26N4O4/c1-17-5-8-19(9-6-17)30-26(34)23-16-20(10-12-24(23)31-13-3-2-4-14-31)32-27(35)21-11-7-18(25(29)33)15-22(21)28(32)36/h5-12,15-16H,2-4,13-14H2,1H3,(H2,29,33)(H,30,34)
InChIKeyIQBHBIPSWYVBFD-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.14
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 118569698) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID118569698
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1
InChIInChI=1S/C28H26N4O4/c1-17-5-8-19(9-6-17)30-26(34)23-16-20(10-12-24(23)31-13-3-2-4-14-31)32-27(35)21-11-7-18(25(29)33)15-22(21)28(32)36/h5-12,15-16H,2-4,13-14H2,1H3,(H2,29,33)(H,30,34)
InChIKeyIQBHBIPSWYVBFD-UHFFFAOYSA-N
XLogP4.14
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
2-methyl-1,3-dioxo-N-(4-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 26289690
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
N-(4-carbamoyl-3-methylphenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 56518238
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
2-[4-(hexylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127038289
2-[4-(decylamino)-3-[(4-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127038290
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)-2,4-dimethylbenzamide
CID 30218966
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide (CID 118569698) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(N)=O)cc4C3=O)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IQBHBIPSWYVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17-5-8-19(9-6-17)30-26(34)23-16-20(10-12-24(23)31-13-3-2-4-14-31)32-27(35)21-11-7-18(25(29)33)15-22(21)28(32)36/h5-12,15-16H,2-4,13-14H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide?
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 118569698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).