N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide

C26H32N4O3 — CID 22580628

IUPACN-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
SMILESO=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)NCCCN1CCCCCC1
InChIInChI=1S/C26H32N4O3/c31-24(27-15-10-18-28-16-8-1-2-9-17-28)20-30-23-14-7-6-13-22(23)29(25(32)26(30)33)19-21-11-4-3-5-12-21/h3-7,11-14H,1-2,8-10,15-20H2,(H,27,31)
InChIKeyRURSEQUAQSSOOM-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.59
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide

N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide (PubChem CID 22580628) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
PubChem CID22580628
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
SMILESO=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)NCCCN1CCCCCC1
InChIInChI=1S/C26H32N4O3/c31-24(27-15-10-18-28-16-8-1-2-9-17-28)20-30-23-14-7-6-13-22(23)29(25(32)26(30)33)19-21-11-4-3-5-12-21/h3-7,11-14H,1-2,8-10,15-20H2,(H,27,31)
InChIKeyRURSEQUAQSSOOM-UHFFFAOYSA-N
XLogP2.59
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.59
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'}

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Related Compounds

2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46357370
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 46357411
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 53062473
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 46357255
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553448
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 92876374
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357022
N-butyl-2-(4-ethyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357144

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide (CID 22580628) is N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide is O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide?
The InChIKey is RURSEQUAQSSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c31-24(27-15-10-18-28-16-8-1-2-9-17-28)20-30-23-14-7-6-13-22(23)29(25(32)26(30)33)19-21-11-4-3-5-12-21/h3-7,11-14H,1-2,8-10,15-20H2,(H,27,31).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide?
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide is sourced from PubChem (CID 22580628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).