2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide

C26H29N5O3 — CID 71560288

IUPAC2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C(C#N)c2nc3cc(OC)ccc3nc2N2CCCCCC2)c1
InChIInChI=1S/C26H29N5O3/c1-33-19-9-7-8-18(14-19)17-28-26(32)21(16-27)24-25(31-12-5-3-4-6-13-31)30-22-11-10-20(34-2)15-23(22)29-24/h7-11,14-15,21H,3-6,12-13,17H2,1-2H3,(H,28,32)
InChIKeyWTJOCUMVCMYTAI-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.95
Rot. Bonds7

About 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide

2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 71560288) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID71560288
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)C(C#N)c2nc3cc(OC)ccc3nc2N2CCCCCC2)c1
InChIInChI=1S/C26H29N5O3/c1-33-19-9-7-8-18(14-19)17-28-26(32)21(16-27)24-25(31-12-5-3-4-6-13-31)30-22-11-10-20(34-2)15-23(22)29-24/h7-11,14-15,21H,3-6,12-13,17H2,1-2H3,(H,28,32)
InChIKeyWTJOCUMVCMYTAI-UHFFFAOYSA-N
XLogP3.95
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

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-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
CID 71560919
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-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 71561049
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
(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-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
(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-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide (CID 71560288) is 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)C(C#N)c2nc3cc(OC)ccc3nc2N2CCCCCC2)c1.
What is the InChIKey of 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is WTJOCUMVCMYTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-33-19-9-7-8-18(14-19)17-28-26(32)21(16-27)24-25(31-12-5-3-4-6-13-31)30-22-11-10-20(34-2)15-23(22)29-24/h7-11,14-15,21H,3-6,12-13,17H2,1-2H3,(H,28,32).
What are the key properties of 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide?
2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 71560288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).