1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide

C25H26N4O4 — CID 50815816

IUPAC1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-2-13-28-20-5-3-4-6-21(20)29(25(33)24(28)32)16-17-7-9-19(10-8-17)23(31)27-14-11-18(12-15-27)22(26)30/h2-10,18H,1,11-16H2,(H2,26,30)
InChIKeyNLBLARSSFUEWEU-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.74
Rot. Bonds6

About 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide

1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide (PubChem CID 50815816) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
PubChem CID50815816
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c2ccccc21
InChIInChI=1S/C25H26N4O4/c1-2-13-28-20-5-3-4-6-21(20)29(25(33)24(28)32)16-17-7-9-19(10-8-17)23(31)27-14-11-18(12-15-27)22(26)30/h2-10,18H,1,11-16H2,(H2,26,30)
InChIKeyNLBLARSSFUEWEU-UHFFFAOYSA-N
XLogP1.74
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50817013
ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 92895120
1-methyl-4-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]quinoxaline-2,3-dione
CID 50815650
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
1-[4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoyl]piperidine-4-carboxamide
CID 23939297
1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4058956
1-[2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetyl]piperidine-4-carboxamide
CID 46356950
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 48981094
1-[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 35524429
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide (CID 50815816) is 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c2ccccc21.
What is the InChIKey of 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is NLBLARSSFUEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-13-28-20-5-3-4-6-21(20)29(25(33)24(28)32)16-17-7-9-19(10-8-17)23(31)27-14-11-18(12-15-27)22(26)30/h2-10,18H,1,11-16H2,(H2,26,30).
What are the key properties of 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide?
1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 50815816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).