dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H27N3O4 — CID 14566762

IUPACdimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C31H27N3O4/c1-18-25(30(35)37-3)27(26(19(2)32-18)31(36)38-4)22-15-16-23-24(17-22)34-29(21-13-9-6-10-14-21)28(33-23)20-11-7-5-8-12-20/h5-17,27,32H,1-4H3
InChIKeyWQGUUPIMCBUYNN-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.54
Rot. Bonds5

About dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14566762) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14566762
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Namedimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C31H27N3O4/c1-18-25(30(35)37-3)27(26(19(2)32-18)31(36)38-4)22-15-16-23-24(17-22)34-29(21-13-9-6-10-14-21)28(33-23)20-11-7-5-8-12-20/h5-17,27,32H,1-4H3
InChIKeyWQGUUPIMCBUYNN-UHFFFAOYSA-N
XLogP5.54
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14566762) is dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WQGUUPIMCBUYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-18-25(30(35)37-3)27(26(19(2)32-18)31(36)38-4)22-15-16-23-24(17-22)34-29(21-13-9-6-10-14-21)28(33-23)20-11-7-5-8-12-20/h5-17,27,32H,1-4H3.
What are the key properties of dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 505.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14566762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).