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

C32H38N4O8 — CID 70472091

IUPAC5-O-[6-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]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)OCCCCCCNCC(O)COc2ccccc2C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H38N4O8/c1-21-28(31(38)42-3)30(23-12-10-13-25(17-23)36(40)41)29(22(2)35-21)32(39)43-16-9-5-4-8-15-34-19-26(37)20-44-27-14-7-6-11-24(27)18-33/h6-7,10-14,17,26,30,34-35,37H,4-5,8-9,15-16,19-20H2,1-3H3
InChIKeyRWSUTKUQEWGCLS-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.01
Rot. Bonds16

About 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

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 (PubChem CID 70472091) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-O-[6-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]hexyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70472091
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Name5-O-[6-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]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)OCCCCCCNCC(O)COc2ccccc2C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H38N4O8/c1-21-28(31(38)42-3)30(23-12-10-13-25(17-23)36(40)41)29(22(2)35-21)32(39)43-16-9-5-4-8-15-34-19-26(37)20-44-27-14-7-6-11-24(27)18-33/h6-7,10-14,17,26,30,34-35,37H,4-5,8-9,15-16,19-20H2,1-3H3
InChIKeyRWSUTKUQEWGCLS-UHFFFAOYSA-N
XLogP4.01
TPSA173.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-10-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]decoxy]carbonyl-1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid;1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid;dihydrochloride
CID 173370775
3-O-ethyl 5-O-[4-[5-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl]oxybutyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70471167
dimethyl 2-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxycarbonylamino]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 139662819
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
dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70094281
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-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680694
5-O-[10-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-6-[(2-hydroxy-3-phenoxypropyl)amino]decyl] 3-O-methyl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 173370774
methyl 6-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]ethyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 19829381
5-O-[2-[2-(3-amino-2-hydroxy-4-methylpentoxy)phenyl]ethyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70056472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNCC(O)COc2ccccc2C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is RWSUTKUQEWGCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-21-28(31(38)42-3)30(23-12-10-13-25(17-23)36(40)41)29(22(2)35-21)32(39)43-16-9-5-4-8-15-34-19-26(37)20-44-27-14-7-6-11-24(27)18-33/h6-7,10-14,17,26,30,34-35,37H,4-5,8-9,15-16,19-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 606.68 g/mol, XLogP of 4.01, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).