3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H25N3O6 — CID 70515225

IUPAC3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C23H25N3O6/c1-14-19(22(27)31-12-6-11-24)21(16-7-5-8-17(13-16)26(29)30)20(15(2)25-14)23(28)32-18-9-3-4-10-18/h5,7-8,13,18,21,25H,3-4,6,9-10,12H2,1-2H3
InChIKeyDLGGTVRFILVWOG-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.77
Rot. Bonds7

About 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70515225) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70515225
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C23H25N3O6/c1-14-19(22(27)31-12-6-11-24)21(16-7-5-8-17(13-16)26(29)30)20(15(2)25-14)23(28)32-18-9-3-4-10-18/h5,7-8,13,18,21,25H,3-4,6,9-10,12H2,1-2H3
InChIKeyDLGGTVRFILVWOG-UHFFFAOYSA-N
XLogP3.77
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515373
3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10432659
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 14998925
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
cyclopentyl 3-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548656
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70515225) is 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CCCC2)=C(C)N1.
What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DLGGTVRFILVWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14-19(22(27)31-12-6-11-24)21(16-7-5-8-17(13-16)26(29)30)20(15(2)25-14)23(28)32-18-9-3-4-10-18/h5,7-8,13,18,21,25H,3-4,6,9-10,12H2,1-2H3.
What are the key properties of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 439.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70515225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).