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

C26H29N3O6 — CID 14406249

IUPAC3-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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccncc2)C1c1cccc2c1OCO2
InChIInChI=1S/C26H29N3O6/c1-16-21(25(30)32-4)23(19-6-5-7-20-24(19)35-15-34-20)22(17(2)28-16)26(31)33-13-12-29(3)14-18-8-10-27-11-9-18/h5-11,23,28H,12-15H2,1-4H3
InChIKeyZQLCBBSABRCYRF-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.89
Rot. Bonds8

About 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

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 (PubChem CID 14406249) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID14406249
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name3-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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccncc2)C1c1cccc2c1OCO2
InChIInChI=1S/C26H29N3O6/c1-16-21(25(30)32-4)23(19-6-5-7-20-24(19)35-15-34-20)22(17(2)28-16)26(31)33-13-12-29(3)14-18-8-10-27-11-9-18/h5-11,23,28H,12-15H2,1-4H3
InChIKeyZQLCBBSABRCYRF-UHFFFAOYSA-N
XLogP2.89
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
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 2,6-dimethyl-4-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14303276
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-(3-nitro-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14304828
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-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
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-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
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
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(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccncc2)C1c1cccc2c1OCO2.
What is the InChIKey of 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?
The InChIKey is ZQLCBBSABRCYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-16-21(25(30)32-4)23(19-6-5-7-20-24(19)35-15-34-20)22(17(2)28-16)26(31)33-13-12-29(3)14-18-8-10-27-11-9-18/h5-11,23,28H,12-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).