4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride

C26H33Cl2N3O6 — CID 70363637

IUPAC4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCOC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccccn2)(C(=O)O)C1c1cccc2c1OCO2.Cl.Cl
InChIInChI=1S/C26H31N3O6.2ClH/c1-16-21(24(30)33-4)22(19-9-7-10-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)11-13-29(3)14-18-8-5-6-12-27-18;;/h5-10,12,17,22,28H,11,13-15H2,1-4H3,(H,31,32);2*1H
InChIKeyXPZYYKIJYWMRNC-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.77
Rot. Bonds8

About 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride

4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 70363637) has the molecular formula C26H33Cl2N3O6 and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride
PubChem CID70363637
Molecular FormulaC26H33Cl2N3O6
Molecular Weight554.47 g/mol
Exact Mass553.17
IUPAC Name4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride
SMILESCOC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccccn2)(C(=O)O)C1c1cccc2c1OCO2.Cl.Cl
InChIInChI=1S/C26H31N3O6.2ClH/c1-16-21(24(30)33-4)22(19-9-7-10-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)11-13-29(3)14-18-8-5-6-12-27-18;;/h5-10,12,17,22,28H,11,13-15H2,1-4H3,(H,31,32);2*1H
InChIKeyXPZYYKIJYWMRNC-UHFFFAOYSA-N
XLogP3.77
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 70363573
3-O-methyl 5-O-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl] 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14406249
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54352993
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 42794220
2-(1,3-benzodioxol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 110851878
(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 6936160
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
methyl 2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole-5-carboxylate
CID 80572524
N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 134793852

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride (CID 70363637) is 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride is COC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccccn2)(C(=O)O)C1c1cccc2c1OCO2.Cl.Cl.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is XPZYYKIJYWMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6.2ClH/c1-16-21(24(30)33-4)22(19-9-7-10-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)11-13-29(3)14-18-8-5-6-12-27-18;;/h5-10,12,17,22,28H,11,13-15H2,1-4H3,(H,31,32);2*1H.
What are the key properties of 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride?
4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 554.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-3-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 70363637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).