2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

C26H29N5O2 — CID 71560168

IUPAC2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1
InChIInChI=1S/C26H29N5O2/c1-30(18-19-10-9-11-20(16-19)33-2)26(32)21(17-27)24-25(31-14-7-3-4-8-15-31)29-23-13-6-5-12-22(23)28-24/h5-6,9-13,16,21H,3-4,7-8,14-15,18H2,1-2H3
InChIKeyNKGNDDIUSOVZPB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 71560168) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID71560168
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1
InChIInChI=1S/C26H29N5O2/c1-30(18-19-10-9-11-20(16-19)33-2)26(32)21(17-27)24-25(31-14-7-3-4-8-15-31)29-23-13-6-5-12-22(23)28-24/h5-6,9-13,16,21H,3-4,7-8,14-15,18H2,1-2H3
InChIKeyNKGNDDIUSOVZPB-UHFFFAOYSA-N
XLogP4.28
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
CID 71560919
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
(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]propanedinitrile
CID 23958780
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 71560168) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1.
What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is NKGNDDIUSOVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-30(18-19-10-9-11-20(16-19)33-2)26(32)21(17-27)24-25(31-14-7-3-4-8-15-31)29-23-13-6-5-12-22(23)28-24/h5-6,9-13,16,21H,3-4,7-8,14-15,18H2,1-2H3.
What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 443.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 71560168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).