3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide

C22H30N4O3 — CID 50815536

IUPAC3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H30N4O3/c1-2-13-25-18-9-4-5-10-19(18)26(22(29)21(25)28)17-11-20(27)23-12-8-16-24-14-6-3-7-15-24/h2,4-5,9-10H,1,3,6-8,11-17H2,(H,23,27)
InChIKeyZWPDKKBOMUFNAK-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.73
Rot. Bonds9

About 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide

3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide (PubChem CID 50815536) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
PubChem CID50815536
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
SMILESC=CCn1c(=O)c(=O)n(CCC(=O)NCCCN2CCCCC2)c2ccccc21
InChIInChI=1S/C22H30N4O3/c1-2-13-25-18-9-4-5-10-19(18)26(22(29)21(25)28)17-11-20(27)23-12-8-16-24-14-6-3-7-15-24/h2,4-5,9-10H,1,3,6-8,11-17H2,(H,23,27)
InChIKeyZWPDKKBOMUFNAK-UHFFFAOYSA-N
XLogP1.73
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
3-indol-1-yl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 84556804
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 50815573
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]propanamide
CID 50815802
3-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]propanamide
CID 46324456
3-chloro-N-(3-piperidin-1-ylpropyl)propanamide
CID 43346643
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide
CID 50802552
N-[5-(azepan-1-yl)pentyl]-4-phenoxybutanamide
CID 110443436
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The IUPAC name of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide (CID 50815536) is 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide is C=CCn1c(=O)c(=O)n(CCC(=O)NCCCN2CCCCC2)c2ccccc21.
What is the InChIKey of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
The InChIKey is ZWPDKKBOMUFNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-13-25-18-9-4-5-10-19(18)26(22(29)21(25)28)17-11-20(27)23-12-8-16-24-14-6-3-7-15-24/h2,4-5,9-10H,1,3,6-8,11-17H2,(H,23,27).
What are the key properties of 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide?
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide has a molecular weight of 398.51 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide is sourced from PubChem (CID 50815536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).