5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C40H50N4O7 — CID 14076001

IUPAC5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNCCN(Cc2ccccc2)C(C)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C40H50N4O7/c1-29(28-51-35-20-11-8-12-21-35)43(27-32-16-9-7-10-17-32)24-23-41-22-13-5-6-14-25-50-40(46)37-31(3)42-30(2)36(39(45)49-4)38(37)33-18-15-19-34(26-33)44(47)48/h7-12,15-21,26,29,38,41-42H,5-6,13-14,22-25,27-28H2,1-4H3
InChIKeyHVXGDYOVHJBZFA-UHFFFAOYSA-N
MW698.86 g/mol
LogP6.67
Rot. Bonds20

About 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14076001) has the molecular formula C40H50N4O7 and a molecular weight of 698.86 g/mol. Its IUPAC name is 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14076001
Molecular FormulaC40H50N4O7
Molecular Weight698.86 g/mol
Exact Mass698.37
IUPAC Name5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNCCN(Cc2ccccc2)C(C)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C40H50N4O7/c1-29(28-51-35-20-11-8-12-21-35)43(27-32-16-9-7-10-17-32)24-23-41-22-13-5-6-14-25-50-40(46)37-31(3)42-30(2)36(39(45)49-4)38(37)33-18-15-19-34(26-33)44(47)48/h7-12,15-21,26,29,38,41-42H,5-6,13-14,22-25,27-28H2,1-4H3
InChIKeyHVXGDYOVHJBZFA-UHFFFAOYSA-N
XLogP6.67
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70452263
3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680744
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70437226
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(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073
5-O-[6-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70472091
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(trideuteriomethyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 71750994
5-O-[3-[benzyl(2-phenylsulfanylethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154479407
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
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

Frequently Asked Questions

What is the IUPAC name of 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14076001) is 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNCCN(Cc2ccccc2)C(C)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HVXGDYOVHJBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O7/c1-29(28-51-35-20-11-8-12-21-35)43(27-32-16-9-7-10-17-32)24-23-41-22-13-5-6-14-25-50-40(46)37-31(3)42-30(2)36(39(45)49-4)38(37)33-18-15-19-34(26-33)44(47)48/h7-12,15-21,26,29,38,41-42H,5-6,13-14,22-25,27-28H2,1-4H3.
What are the key properties of 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 698.86 g/mol, XLogP of 6.67, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[6-[2-[benzyl(1-phenoxypropan-2-yl)amino]ethylamino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).