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

C23H29N5O4 — CID 41029517

IUPACethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1
InChIInChI=1S/C23H29N5O4/c1-3-32-23(30)16-9-12-28(13-10-16)21-20(26-18-7-4-5-8-19(18)27-21)17(15-24)22(29)25-11-6-14-31-2/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyCQVZXKSFEUAJEF-KRWDZBQOSA-N
MW439.52 g/mol
LogP2.17
Rot. Bonds9

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

ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 41029517) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID41029517
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Nameethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1
InChIInChI=1S/C23H29N5O4/c1-3-32-23(30)16-9-12-28(13-10-16)21-20(26-18-7-4-5-8-19(18)27-21)17(15-24)22(29)25-11-6-14-31-2/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyCQVZXKSFEUAJEF-KRWDZBQOSA-N
XLogP2.17
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837325
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 3790670
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
(2R)-N-butyl-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetamide
CID 41031489

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 41029517) is ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1.
What is the InChIKey of ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is CQVZXKSFEUAJEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-3-32-23(30)16-9-12-28(13-10-16)21-20(26-18-7-4-5-8-19(18)27-21)17(15-24)22(29)25-11-6-14-31-2/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H,25,29)/t17-/m0/s1.
What are the key properties of ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 41029517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).