5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H28N4O6 — CID 14304828

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C25H28N4O6/c1-16-20(24(30)34-4)22(23-19(29(32)33)11-8-12-26-23)21(17(2)27-16)25(31)35-14-13-28(3)15-18-9-6-5-7-10-18/h5-12,22,27H,13-15H2,1-4H3
InChIKeyCRERNVDYYNAFJN-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.07
Rot. Bonds9

About 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14304828) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14304828
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C25H28N4O6/c1-16-20(24(30)34-4)22(23-19(29(32)33)11-8-12-26-23)21(17(2)27-16)25(31)35-14-13-28(3)15-18-9-6-5-7-10-18/h5-12,22,27H,13-15H2,1-4H3
InChIKeyCRERNVDYYNAFJN-UHFFFAOYSA-N
XLogP3.07
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;ethyl acetate;hydrochloride
CID 175544551
5-O-[2-[benzyl(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
3-O-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl] 5-O-(2-propan-2-yloxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 161224303
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14303276
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-(2-methoxyphenoxy)propane-1,2-diol
CID 67579603
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
3-O-methyl 5-O-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70361887

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14304828) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ncccc1[N+](=O)[O-].
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CRERNVDYYNAFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16-20(24(30)34-4)22(23-19(29(32)33)11-8-12-26-23)21(17(2)27-16)25(31)35-14-13-28(3)15-18-9-6-5-7-10-18/h5-12,22,27H,13-15H2,1-4H3.
What are the key properties of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14304828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).