5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride

C36H44ClN3O7 — CID 85042892

IUPAC5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl.O
InChIInChI=1S/C36H41N3O6.ClH.H2O/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H;1H2
InChIKeyNSFOIMMXDCSVDZ-UHFFFAOYSA-N
MW666.22 g/mol
LogP6.08
Rot. Bonds12

About 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride

5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride (PubChem CID 85042892) has the molecular formula C36H44ClN3O7 and a molecular weight of 666.22 g/mol. Its IUPAC name is 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
PubChem CID85042892
Molecular FormulaC36H44ClN3O7
Molecular Weight666.22 g/mol
Exact Mass665.29
IUPAC Name5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl.O
InChIInChI=1S/C36H41N3O6.ClH.H2O/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H;1H2
InChIKeyNSFOIMMXDCSVDZ-UHFFFAOYSA-N
XLogP6.08
TPSA142.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.22
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;oxalic acid
CID 69131803
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 56656456
5-O-[1-[3,3-diphenylpropyl(trideuteriomethyl)amino]-2-methylpropan-2-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46782046
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10794616
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 118985526
(Z)-but-2-enedioic acid;5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;methane;hydrochloride
CID 57388127
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
[2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride
CID 10794615
3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride
CID 10651815
5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 154477349
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-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride?
The IUPAC name of 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride (CID 85042892) is 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride.
What is the SMILES notation for 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride?
The canonical SMILES for 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl.O.
What is the InChIKey of 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride?
The InChIKey is NSFOIMMXDCSVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6.ClH.H2O/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H;1H2.
What are the key properties of 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride?
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride has a molecular weight of 666.22 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride is sourced from PubChem (CID 85042892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).