1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide

C24H27N3O6 — CID 91050518

IUPAC1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide
SMILESC=CC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)C=C)cc(C(=O)NCCC(=O)C=C)c1
InChIInChI=1S/C24H27N3O6/c1-4-19(28)7-10-25-22(31)16-13-17(23(32)26-11-8-20(29)5-2)15-18(14-16)24(33)27-12-9-21(30)6-3/h4-6,13-15H,1-3,7-12H2,(H,25,31)(H,26,32)(H,27,33)
InChIKeyHMUACHCGMASFEX-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.31
Rot. Bonds15

About 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide (PubChem CID 91050518) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide
PubChem CID91050518
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide
SMILESC=CC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)C=C)cc(C(=O)NCCC(=O)C=C)c1
InChIInChI=1S/C24H27N3O6/c1-4-19(28)7-10-25-22(31)16-13-17(23(32)26-11-8-20(29)5-2)15-18(14-16)24(33)27-12-9-21(30)6-3/h4-6,13-15H,1-3,7-12H2,(H,25,31)(H,26,32)(H,27,33)
InChIKeyHMUACHCGMASFEX-UHFFFAOYSA-N
XLogP1.31
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,5-N-tris[3-tris(prop-2-enyl)silylpropyl]benzene-1,3,5-tricarboxamide
CID 11767918
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridine-3,5-dicarboxamide
CID 102336709
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
methyl 3-[[3-[[3,5-bis[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl]-5-[(3-methoxy-3-oxopropyl)carbamoyl]benzoyl]amino]propanoate
CID 15840385
1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide
CID 102336713
1-N,3-N-bis(2-hydroxyethyl)-5-N-propylbenzene-1,3,5-tricarboxamide
CID 58035795
5-hydroxy-1-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 15027317
3,5-dihydroxy-N-[2-(pentanoylamino)ethyl]benzamide
CID 108542562
N-(3-amino-3-sulfanylidenepropyl)-3,5-dimethylbenzamide
CID 62667254
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide (CID 91050518) is 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide is C=CC(=O)CCNC(=O)c1cc(C(=O)NCCC(=O)C=C)cc(C(=O)NCCC(=O)C=C)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide?
The InChIKey is HMUACHCGMASFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-4-19(28)7-10-25-22(31)16-13-17(23(32)26-11-8-20(29)5-2)15-18(14-16)24(33)27-12-9-21(30)6-3/h4-6,13-15H,1-3,7-12H2,(H,25,31)(H,26,32)(H,27,33).
What are the key properties of 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide has a molecular weight of 453.50 g/mol, XLogP of 1.31, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 91050518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).