ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate

C22H28N6O4 — CID 41070869

IUPACethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCCOC)CC1
InChIInChI=1S/C22H28N6O4/c1-3-32-22(30)28-12-10-27(11-13-28)20-19(25-17-7-4-5-8-18(17)26-20)16(15-23)21(29)24-9-6-14-31-2/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyJOULIENHGVNSBR-MRXNPFEDSA-N
MW440.50 g/mol
LogP1.67
Rot. Bonds8

About ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate

ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 41070869) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID41070869
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nameethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCCOC)CC1
InChIInChI=1S/C22H28N6O4/c1-3-32-22(30)28-12-10-27(11-13-28)20-19(25-17-7-4-5-8-18(17)26-20)16(15-23)21(29)24-9-6-14-31-2/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyJOULIENHGVNSBR-MRXNPFEDSA-N
XLogP1.67
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
N-butyl-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetamide
CID 3847897
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
(2R)-N-butyl-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41030750
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate (CID 41070869) is ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCCOC)CC1.
What is the InChIKey of ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is JOULIENHGVNSBR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-3-32-22(30)28-12-10-27(11-13-28)20-19(25-17-7-4-5-8-18(17)26-20)16(15-23)21(29)24-9-6-14-31-2/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,24,29)/t16-/m1/s1.
What are the key properties of ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 41070869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).