cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

C21H21Cl2N3O3 — CID 54139473

IUPACcyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OC1CCCC1
InChIInChI=1S/C21H21Cl2N3O3/c1-11-16(20-26-24-10-28-20)18(14-8-5-9-15(22)19(14)23)17(12(2)25-11)21(27)29-13-6-3-4-7-13/h5,8-10,13,17-18H,3-4,6-7H2,1-2H3
InChIKeyOABJRGSWHBXZTC-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.47
Rot. Bonds4

About cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54139473) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54139473
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Namecyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OC1CCCC1
InChIInChI=1S/C21H21Cl2N3O3/c1-11-16(20-26-24-10-28-20)18(14-8-5-9-15(22)19(14)23)17(12(2)25-11)21(27)29-13-6-3-4-7-13/h5,8-10,13,17-18H,3-4,6-7H2,1-2H3
InChIKeyOABJRGSWHBXZTC-UHFFFAOYSA-N
XLogP5.47
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54139473) is cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is CC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is OABJRGSWHBXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-11-16(20-26-24-10-28-20)18(14-8-5-9-15(22)19(14)23)17(12(2)25-11)21(27)29-13-6-3-4-7-13/h5,8-10,13,17-18H,3-4,6-7H2,1-2H3.
What are the key properties of cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54139473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).