3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H31N3O6 — CID 23004128

IUPAC3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCCCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O6/c1-16-20(23(28)32-3)22(18-8-10-19(11-9-18)27(30)31)21(17(2)25-16)24(29)33-15-7-14-26-12-5-4-6-13-26/h8-11,22,25H,4-7,12-15H2,1-3H3
InChIKeyYYAHZZGZUXMWHN-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.42
Rot. Bonds8

About 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23004128) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23004128
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCCCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H31N3O6/c1-16-20(23(28)32-3)22(18-8-10-19(11-9-18)27(30)31)21(17(2)25-16)24(29)33-15-7-14-26-12-5-4-6-13-26/h8-11,22,25H,4-7,12-15H2,1-3H3
InChIKeyYYAHZZGZUXMWHN-UHFFFAOYSA-N
XLogP3.42
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.42
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-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6918097
5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25053867
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054664
methyl (4S)-5-[3-(4-benzhydrylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 102062412
diethyl 2,6-dimethyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 155516568
5-O-[3-[4-[[3-(dimethylcarbamoyloxy)phenyl]methyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67612422
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[2-[ethyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158278093
3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 59993586
5-O-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70475289

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 23004128) is 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCCCC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YYAHZZGZUXMWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-16-20(23(28)32-3)22(18-8-10-19(11-9-18)27(30)31)21(17(2)25-16)24(29)33-15-7-14-26-12-5-4-6-13-26/h8-11,22,25H,4-7,12-15H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(3-piperidin-1-ylpropyl) 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23004128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).