2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide

C26H28N6O3 — CID 71560545

IUPAC2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C26H28N6O3/c1-18(33)31-11-6-12-32(14-13-31)25-24(29-22-9-3-4-10-23(22)30-25)21(16-27)26(34)28-17-19-7-5-8-20(15-19)35-2/h3-5,7-10,15,21H,6,11-14,17H2,1-2H3,(H,28,34)
InChIKeyMDBBTAWBDWFVFK-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.62
Rot. Bonds6

About 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide

2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 71560545) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID71560545
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C26H28N6O3/c1-18(33)31-11-6-12-32(14-13-31)25-24(29-22-9-3-4-10-23(22)30-25)21(16-27)26(34)28-17-19-7-5-8-20(15-19)35-2/h3-5,7-10,15,21H,6,11-14,17H2,1-2H3,(H,28,34)
InChIKeyMDBBTAWBDWFVFK-UHFFFAOYSA-N
XLogP2.62
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560288
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
CID 71560919
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 71560168
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide (CID 71560545) is 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is MDBBTAWBDWFVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-18(33)31-11-6-12-32(14-13-31)25-24(29-22-9-3-4-10-23(22)30-25)21(16-27)26(34)28-17-19-7-5-8-20(15-19)35-2/h3-5,7-10,15,21H,6,11-14,17H2,1-2H3,(H,28,34).
What are the key properties of 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 71560545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).