3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride

C26H28ClN3O6 — CID 12609737

IUPAC3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C26H27N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15H,13-14,16H2,1-4H3;1H
InChIKeyPTHKWJBMEAIYJV-UHFFFAOYSA-N
MW513.98 g/mol
LogP4.77
Rot. Bonds9

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 12609737) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride
PubChem CID12609737
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1-c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C26H27N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15H,13-14,16H2,1-4H3;1H
InChIKeyPTHKWJBMEAIYJV-UHFFFAOYSA-N
XLogP4.77
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.77
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride (CID 12609737) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride is COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1-c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride?
The InChIKey is PTHKWJBMEAIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15H,13-14,16H2,1-4H3;1H.
What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride?
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 513.98 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 12609737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).