ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

C25H27N3O3 — CID 24817221

IUPACethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc3nccnc3c2)C1
InChIInChI=1S/C25H27N3O3/c1-3-31-24(30)25(16-20-8-5-4-7-18(20)2)11-6-14-28(17-25)23(29)19-9-10-21-22(15-19)27-13-12-26-21/h4-5,7-10,12-13,15H,3,6,11,14,16-17H2,1-2H3
InChIKeyPAISZSHOTCHEBJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.97
Rot. Bonds5

About ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate (PubChem CID 24817221) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
PubChem CID24817221
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc3nccnc3c2)C1
InChIInChI=1S/C25H27N3O3/c1-3-31-24(30)25(16-20-8-5-4-7-18(20)2)11-6-14-28(17-25)23(29)19-9-10-21-22(15-19)27-13-12-26-21/h4-5,7-10,12-13,15H,3,6,11,14,16-17H2,1-2H3
InChIKeyPAISZSHOTCHEBJ-UHFFFAOYSA-N
XLogP3.97
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate (CID 24817221) is ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)c2ccc3nccnc3c2)C1.
What is the InChIKey of ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is PAISZSHOTCHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-31-24(30)25(16-20-8-5-4-7-18(20)2)11-6-14-28(17-25)23(29)19-9-10-21-22(15-19)27-13-12-26-21/h4-5,7-10,12-13,15H,3,6,11,14,16-17H2,1-2H3.
What are the key properties of ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 24817221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).