dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate

C27H28N4O7 — CID 162666423

IUPACdimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1
InChIInChI=1S/C27H28N4O7/c1-4-38-27(35)22-23(30-20-8-6-5-7-19(20)29-22)28-18-11-9-16(10-12-18)24(32)31-14-13-17(25(33)36-2)15-21(31)26(34)37-3/h5-12,17,21H,4,13-15H2,1-3H3,(H,28,30)
InChIKeyJPLHXMFCJGTDTK-UHFFFAOYSA-N
MW520.54 g/mol
LogP3.12
Rot. Bonds7

About dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate

dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate (PubChem CID 162666423) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate
PubChem CID162666423
Molecular FormulaC27H28N4O7
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Namedimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1
InChIInChI=1S/C27H28N4O7/c1-4-38-27(35)22-23(30-20-8-6-5-7-19(20)29-22)28-18-11-9-16(10-12-18)24(32)31-14-13-17(25(33)36-2)15-21(31)26(34)37-3/h5-12,17,21H,4,13-15H2,1-3H3,(H,28,30)
InChIKeyJPLHXMFCJGTDTK-UHFFFAOYSA-N
XLogP3.12
TPSA137.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate (CID 162666423) is dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate is CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate?
The InChIKey is JPLHXMFCJGTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-4-38-27(35)22-23(30-20-8-6-5-7-19(20)29-22)28-18-11-9-16(10-12-18)24(32)31-14-13-17(25(33)36-2)15-21(31)26(34)37-3/h5-12,17,21H,4,13-15H2,1-3H3,(H,28,30).
What are the key properties of dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate?
dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate has a molecular weight of 520.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoyl]piperidine-2,4-dicarboxylate is sourced from PubChem (CID 162666423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).