4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C26H30N4O3 — CID 50817147

IUPAC4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-2-15-29-22-8-3-4-9-23(22)30(26(33)25(29)32)19-20-10-12-21(13-11-20)24(31)27-14-7-18-28-16-5-6-17-28/h2-4,8-13H,1,5-7,14-19H2,(H,27,31)
InChIKeyUXAYXOXXTRNXCI-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.61
Rot. Bonds9

About 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 50817147) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID50817147
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN3CCCC3)cc2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-2-15-29-22-8-3-4-9-23(22)30(26(33)25(29)32)19-20-10-12-21(13-11-20)24(31)27-14-7-18-28-16-5-6-17-28/h2-4,8-13H,1,5-7,14-19H2,(H,27,31)
InChIKeyUXAYXOXXTRNXCI-UHFFFAOYSA-N
XLogP2.61
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.61
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

N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
CID 46259571
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 46259566
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92895110
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50815808
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
CID 90652688
1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50817013
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92895115

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 50817147) is 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCCN3CCCC3)cc2)c2ccccc21.
What is the InChIKey of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is UXAYXOXXTRNXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-15-29-22-8-3-4-9-23(22)30(26(33)25(29)32)19-20-10-12-21(13-11-20)24(31)27-14-7-18-28-16-5-6-17-28/h2-4,8-13H,1,5-7,14-19H2,(H,27,31).
What are the key properties of 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 50817147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).