4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C25H29N3O7 — CID 4073108

IUPAC4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H29N3O7/c1-5-33-23(30)20-16(3)27-17(4)21(24(31)34-6-2)22(20)25(32)35-15-19(29)28(14-10-13-26)18-11-8-7-9-12-18/h7-9,11-12,22,27H,5-6,10,14-15H2,1-4H3
InChIKeyCBVWOYLWIDTPCX-UHFFFAOYSA-N
MW483.52 g/mol
LogP2.37
Rot. Bonds10

About 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 4073108) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID4073108
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C25H29N3O7/c1-5-33-23(30)20-16(3)27-17(4)21(24(31)34-6-2)22(20)25(32)35-15-19(29)28(14-10-13-26)18-11-8-7-9-12-18/h7-9,11-12,22,27H,5-6,10,14-15H2,1-4H3
InChIKeyCBVWOYLWIDTPCX-UHFFFAOYSA-N
XLogP2.37
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 4073108) is 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is CBVWOYLWIDTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-5-33-23(30)20-16(3)27-17(4)21(24(31)34-6-2)22(20)25(32)35-15-19(29)28(14-10-13-26)18-11-8-7-9-12-18/h7-9,11-12,22,27H,5-6,10,14-15H2,1-4H3.
What are the key properties of 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 483.52 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 4073108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).