ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate

C26H27N3O3 — CID 70247315

IUPACethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1c1cccc2c1nc(Cc1ccc(C#N)cc1)c(=O)n2C
InChIInChI=1S/C26H27N3O3/c1-3-32-26(31)21-8-5-4-7-19(21)20-9-6-10-23-24(20)28-22(25(30)29(23)2)15-17-11-13-18(16-27)14-12-17/h6,9-14,19,21H,3-5,7-8,15H2,1-2H3
InChIKeyYZOAJRFUVVJGSZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate

ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate (PubChem CID 70247315) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate
PubChem CID70247315
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Nameethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1c1cccc2c1nc(Cc1ccc(C#N)cc1)c(=O)n2C
InChIInChI=1S/C26H27N3O3/c1-3-32-26(31)21-8-5-4-7-19(21)20-9-6-10-23-24(20)28-22(25(30)29(23)2)15-17-11-13-18(16-27)14-12-17/h6,9-14,19,21H,3-5,7-8,15H2,1-2H3
InChIKeyYZOAJRFUVVJGSZ-UHFFFAOYSA-N
XLogP4.23
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate (CID 70247315) is ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1c1cccc2c1nc(Cc1ccc(C#N)cc1)c(=O)n2C.
What is the InChIKey of ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is YZOAJRFUVVJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-32-26(31)21-8-5-4-7-19(21)20-9-6-10-23-24(20)28-22(25(30)29(23)2)15-17-11-13-18(16-27)14-12-17/h6,9-14,19,21H,3-5,7-8,15H2,1-2H3.
What are the key properties of ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate?
ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-cyanophenyl)methyl]-1-methyl-2-oxoquinoxalin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70247315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).