diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate

C22H28N2O4 — CID 70607817

IUPACdiethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-4-27-21(25)17-15(3)23-20(24-13-9-10-14-24)19(22(26)28-5-2)18(17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-14H2,1-3H3
InChIKeyGZDXJUDKMIAOBT-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.29
Rot. Bonds6

About diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70607817) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70607817
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namediethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-4-27-21(25)17-15(3)23-20(24-13-9-10-14-24)19(22(26)28-5-2)18(17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-14H2,1-3H3
InChIKeyGZDXJUDKMIAOBT-UHFFFAOYSA-N
XLogP3.29
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate (CID 70607817) is diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N2CCCC2)N=C(C)C(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GZDXJUDKMIAOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-27-21(25)17-15(3)23-20(24-13-9-10-14-24)19(22(26)28-5-2)18(17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-phenyl-6-pyrrolidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70607817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).