5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H28N4O4 — CID 3087764

IUPAC5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cc(C#N)ccn1
InChIInChI=1S/C26H28N4O4/c1-16-22(25(31)33-5)24(21-14-19(15-27)10-12-28-21)23(17(2)29-16)26(32)34-13-11-18-6-8-20(9-7-18)30(3)4/h6-10,12,14,24,29H,11,13H2,1-5H3
InChIKeyYNLYZVSPMOTLTN-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.21
Rot. Bonds7

About 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3087764) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3087764
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cc(C#N)ccn1
InChIInChI=1S/C26H28N4O4/c1-16-22(25(31)33-5)24(21-14-19(15-27)10-12-28-21)23(17(2)29-16)26(32)34-13-11-18-6-8-20(9-7-18)30(3)4/h6-10,12,14,24,29H,11,13H2,1-5H3
InChIKeyYNLYZVSPMOTLTN-UHFFFAOYSA-N
XLogP3.21
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3087764) is 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N(C)C)cc2)C1c1cc(C#N)ccn1.
What is the InChIKey of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YNLYZVSPMOTLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16-22(25(31)33-5)24(21-14-19(15-27)10-12-28-21)23(17(2)29-16)26(32)34-13-11-18-6-8-20(9-7-18)30(3)4/h6-10,12,14,24,29H,11,13H2,1-5H3.
What are the key properties of 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 4-(4-cyano-2-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3087764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).