2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

C26H29N5O2 — CID 71561049

IUPAC2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C26H29N5O2/c1-18(19-11-13-20(33-2)14-12-19)28-26(32)21(17-27)24-25(31-15-7-3-4-8-16-31)30-23-10-6-5-9-22(23)29-24/h5-6,9-14,18,21H,3-4,7-8,15-16H2,1-2H3,(H,28,32)/t18-,21?/m0/s1
InChIKeyGZWODPLSQNZXFQ-YMXDCFFPSA-N
MW443.55 g/mol
LogP4.50
Rot. Bonds6

About 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 71561049) 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-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID71561049
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1
InChIInChI=1S/C26H29N5O2/c1-18(19-11-13-20(33-2)14-12-19)28-26(32)21(17-27)24-25(31-15-7-3-4-8-16-31)30-23-10-6-5-9-22(23)29-24/h5-6,9-14,18,21H,3-4,7-8,15-16H2,1-2H3,(H,28,32)/t18-,21?/m0/s1
InChIKeyGZWODPLSQNZXFQ-YMXDCFFPSA-N
XLogP4.50
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

(2R)-2-cyano-N-cyclopropyl-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 931270
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560288
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 71560168
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545
methyl (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6578670
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
(2R)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 98342578
2-cyano-2-[3-(3,5-dimethylpiperidin-1-yl)quinoxalin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4636860
2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
CID 23958780

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (CID 71561049) is 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1.
What is the InChIKey of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is GZWODPLSQNZXFQ-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18(19-11-13-20(33-2)14-12-19)28-26(32)21(17-27)24-25(31-15-7-3-4-8-16-31)30-23-10-6-5-9-22(23)29-24/h5-6,9-14,18,21H,3-4,7-8,15-16H2,1-2H3,(H,28,32)/t18-,21?/m0/s1.
What are the key properties of 2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 443.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 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-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 71561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).