3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H27N3O6 — CID 71578851

IUPAC3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O6/c1-34-25(30)22-14-27-15-23(24(22)19-9-5-10-20(13-19)29(32)33)26(31)35-21-11-6-12-28(17-21)16-18-7-3-2-4-8-18/h2-5,7-10,13-15,21,24,27H,6,11-12,16-17H2,1H3/t21-,24-/m1/s1
InChIKeyRUUHIJSRMHHFEA-ZJSXRUAMSA-N
MW477.52 g/mol
LogP3.43
Rot. Bonds7

About 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 71578851) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID71578851
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O6/c1-34-25(30)22-14-27-15-23(24(22)19-9-5-10-20(13-19)29(32)33)26(31)35-21-11-6-12-28(17-21)16-18-7-3-2-4-8-18/h2-5,7-10,13-15,21,24,27H,6,11-12,16-17H2,1H3/t21-,24-/m1/s1
InChIKeyRUUHIJSRMHHFEA-ZJSXRUAMSA-N
XLogP3.43
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 123133889
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 129320038
(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10483646
dibenzyl 4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5227652
5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101371068
3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163162563
5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 45357925
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10394441
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-[1-(thiophen-2-ylmethyl)piperidin-3-yl] 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11764784
(4R)-5-[[(3S)-1-benzylpyrrolidin-3-yl]methoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 91322289

Frequently Asked Questions

What is the IUPAC name of 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 71578851) is 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RUUHIJSRMHHFEA-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-34-25(30)22-14-27-15-23(24(22)19-9-5-10-20(13-19)29(32)33)26(31)35-21-11-6-12-28(17-21)16-18-7-3-2-4-8-18/h2-5,7-10,13-15,21,24,27H,6,11-12,16-17H2,1H3/t21-,24-/m1/s1.
What are the key properties of 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl (4R)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 71578851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).