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

C26H31N3O6 — CID 70363573

IUPAC4-(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
SMILESCOC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccncc2)(C(=O)O)C1c1cccc2c1OCO2
InChIInChI=1S/C26H31N3O6/c1-16-21(24(30)33-4)22(19-6-5-7-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)10-13-29(3)14-18-8-11-27-12-9-18/h5-9,11-12,17,22,28H,10,13-15H2,1-4H3,(H,31,32)
InChIKeyOJEPQHFTPFHRFJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.93
Rot. Bonds8

About 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

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 (PubChem CID 70363573) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID70363573
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name4-(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
SMILESCOC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccncc2)(C(=O)O)C1c1cccc2c1OCO2
InChIInChI=1S/C26H31N3O6/c1-16-21(24(30)33-4)22(19-6-5-7-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)10-13-29(3)14-18-8-11-27-12-9-18/h5-9,11-12,17,22,28H,10,13-15H2,1-4H3,(H,31,32)
InChIKeyOJEPQHFTPFHRFJ-UHFFFAOYSA-N
XLogP2.93
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
4-(3H-1,2-benzodioxol-7-yl)-2,6-dimethyl-3-[2-[methyl(thiophen-2-ylmethyl)amino]ethyl]-5-propan-2-yloxycarbonyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 23035539
(4R)-5-acetyl-4-(1,3-benzodioxol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 6936160
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)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 46991613
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 75430689
methyl 3-[1,3-benzodioxol-4-ylmethyl(1,3-benzodioxol-5-ylmethyl)carbamoyl]pyridine-4-carboxylate
CID 42784693
4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56797842
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
3-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95977707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)C(CCN(C)Cc2ccncc2)(C(=O)O)C1c1cccc2c1OCO2.
What is the InChIKey of 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?
The InChIKey is OJEPQHFTPFHRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-16-21(24(30)33-4)22(19-6-5-7-20-23(19)35-15-34-20)26(25(31)32,17(2)28-16)10-13-29(3)14-18-8-11-27-12-9-18/h5-9,11-12,17,22,28H,10,13-15H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 481.55 g/mol, XLogP of 2.93, 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-4-ylmethyl)amino]ethyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70363573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).