ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate

C31H36N4O5 — CID 136847063

IUPACethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3nc(C=C(O)c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C31H36N4O5/c1-2-40-31(39)35-16-14-24(15-17-35)32-29(37)23-12-13-25-26(18-23)34-30(38)27(33-25)19-28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-13,18-20,24,36H,2-7,14-17H2,1H3,(H,32,37)(H,34,38)
InChIKeySWAWVFWAXMBCRV-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.38
Rot. Bonds6

About ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 136847063) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate
PubChem CID136847063
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Nameethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3nc(C=C(O)c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3c2)CC1
InChIInChI=1S/C31H36N4O5/c1-2-40-31(39)35-16-14-24(15-17-35)32-29(37)23-12-13-25-26(18-23)34-30(38)27(33-25)19-28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-13,18-20,24,36H,2-7,14-17H2,1H3,(H,32,37)(H,34,38)
InChIKeySWAWVFWAXMBCRV-UHFFFAOYSA-N
XLogP5.38
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949211
ethyl 4-[4-[(4-cyclohexylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610234
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate
CID 108561542
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
ethyl 4-[[6-(cyclohexylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109363822
2-chloroethyl 4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]piperidine-1-carboxylate
CID 108561509
ethyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31843166
ethyl 4-[(4-ethoxy-3-methylbenzoyl)amino]piperidine-1-carboxylate
CID 110762169
N-[(2-chlorophenyl)methyl]-2-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-3-oxo-4H-quinoxaline-6-carboxamide
CID 135949251
ethyl 4-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 110355797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate (CID 136847063) is ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3nc(C=C(O)c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3c2)CC1.
What is the InChIKey of ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is SWAWVFWAXMBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-2-40-31(39)35-16-14-24(15-17-35)32-29(37)23-12-13-25-26(18-23)34-30(38)27(33-25)19-28(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h8-13,18-20,24,36H,2-7,14-17H2,1H3,(H,32,37)(H,34,38).
What are the key properties of ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-3-oxo-4H-quinoxaline-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 136847063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).