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

C30H34F3N3O8 — CID 139680744

IUPAC3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCNCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H34F3N3O8/c1-19-24(29(39)43-15-8-4-7-14-34-17-22(37)18-44-23-12-5-3-6-13-23)25(20-10-9-11-21(16-20)36(40)41)26(28(38)42-2)27(35-19)30(31,32)33/h3,5-6,9-13,16,22,25,34-35,37H,4,7-8,14-15,17-18H2,1-2H3
InChIKeyGVLXMMOBTPMMPH-UHFFFAOYSA-N
MW621.61 g/mol
LogP4.29
Rot. Bonds15

About 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

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 (PubChem CID 139680744) has the molecular formula C30H34F3N3O8 and a molecular weight of 621.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139680744
Molecular FormulaC30H34F3N3O8
Molecular Weight621.61 g/mol
Exact Mass621.23
IUPAC Name3-O-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCNCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C30H34F3N3O8/c1-19-24(29(39)43-15-8-4-7-14-34-17-22(37)18-44-23-12-5-3-6-13-23)25(20-10-9-11-21(16-20)36(40)41)26(28(38)42-2)27(35-19)30(31,32)33/h3,5-6,9-13,16,22,25,34-35,37H,4,7-8,14-15,17-18H2,1-2H3
InChIKeyGVLXMMOBTPMMPH-UHFFFAOYSA-N
XLogP4.29
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 54.29
H-Bond Donors ≤ 53
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

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
diethyl 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67860339
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
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
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
dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
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
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
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422
5-O-ethyl 3-O-propan-2-yl 4-[5-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-2-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154298296
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
3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139680716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCNCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is GVLXMMOBTPMMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O8/c1-19-24(29(39)43-15-8-4-7-14-34-17-22(37)18-44-23-12-5-3-6-13-23)25(20-10-9-11-21(16-20)36(40)41)26(28(38)42-2)27(35-19)30(31,32)33/h3,5-6,9-13,16,22,25,34-35,37H,4,7-8,14-15,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 621.61 g/mol, XLogP of 4.29, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139680744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).