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

C36H43N3O10 — CID 67579603

IUPAC5-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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccccc1OCC(O)CO
InChIInChI=1S/C26H29N3O6.C10H14O4/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;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h5-12,15,24,27H,13-14,16H2,1-4H3;2-5,8,11-12H,6-7H2,1H3
InChIKeyAFDSRWWUNMCQPQ-UHFFFAOYSA-N
MW677.75 g/mol
LogP4.11
Rot. Bonds14

About 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

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 (PubChem CID 67579603) has the molecular formula C36H43N3O10 and a molecular weight of 677.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID67579603
Molecular FormulaC36H43N3O10
Molecular Weight677.75 g/mol
Exact Mass677.29
IUPAC Name5-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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccccc1OCC(O)CO
InChIInChI=1S/C26H29N3O6.C10H14O4/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;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h5-12,15,24,27H,13-14,16H2,1-4H3;2-5,8,11-12H,6-7H2,1H3
InChIKeyAFDSRWWUNMCQPQ-UHFFFAOYSA-N
XLogP4.11
TPSA169.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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(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(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(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
bis[2-[benzyl(trideuteriomethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 169444660
5-O-[2-[4,4-diphenylbutan-2-yl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10556041
6-[[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-methylamino]methyl]-5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67805883
diethyl 2-[[[3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041612
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-(2-propoxyethyl) 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3069847
5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25053867
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.COc1ccccc1OCC(O)CO.
What is the InChIKey of 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?
The InChIKey is AFDSRWWUNMCQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6.C10H14O4/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;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h5-12,15,24,27H,13-14,16H2,1-4H3;2-5,8,11-12H,6-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 677.75 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-(2-methoxyphenoxy)propane-1,2-diol is sourced from PubChem (CID 67579603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).