ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate

C25H26N4O3 — CID 3790670

IUPACethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H26N4O3/c1-3-32-25(30)18-12-14-29(15-13-18)24-23(27-21-6-4-5-7-22(21)28-24)20(16-26)17-8-10-19(31-2)11-9-17/h4-11,18,20H,3,12-15H2,1-2H3
InChIKeyYYWPRBDDQXMVCM-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.07
Rot. Bonds6

About ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate

ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 3790670) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID3790670
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nameethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H26N4O3/c1-3-32-25(30)18-12-14-29(15-13-18)24-23(27-21-6-4-5-7-22(21)28-24)20(16-26)17-8-10-19(31-2)11-9-17/h4-11,18,20H,3,12-15H2,1-2H3
InChIKeyYYWPRBDDQXMVCM-UHFFFAOYSA-N
XLogP4.07
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
ethyl 1-(6-methoxyquinolin-2-yl)piperidine-4-carboxylate
CID 141431671
methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837325
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
ethyl 1-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8718915
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 3790670) is ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is YYWPRBDDQXMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-32-25(30)18-12-14-29(15-13-18)24-23(27-21-6-4-5-7-22(21)28-24)20(16-26)17-8-10-19(31-2)11-9-17/h4-11,18,20H,3,12-15H2,1-2H3.
What are the key properties of ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate?
ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[cyano-(4-methoxyphenyl)methyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).