5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H39N3O8 — CID 70452263

IUPAC5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 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)OCCCCCCC(N)C(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H39N3O8/c1-20-27(30(36)40-3)29(22-12-11-13-23(18-22)34(38)39)28(21(2)33-20)31(37)41-17-10-5-4-9-16-25(32)26(35)19-42-24-14-7-6-8-15-24/h6-8,11-15,18,25-26,29,33,35H,4-5,9-10,16-17,19,32H2,1-3H3
InChIKeyNQTCUBAGWBMBLC-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.26
Rot. Bonds15

About 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70452263) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70452263
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Name5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 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)OCCCCCCC(N)C(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H39N3O8/c1-20-27(30(36)40-3)29(22-12-11-13-23(18-22)34(38)39)28(21(2)33-20)31(37)41-17-10-5-4-9-16-25(32)26(35)19-42-24-14-7-6-8-15-24/h6-8,11-15,18,25-26,29,33,35H,4-5,9-10,16-17,19,32H2,1-3H3
InChIKeyNQTCUBAGWBMBLC-UHFFFAOYSA-N
XLogP4.26
TPSA163.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.26
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-[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-[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
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
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-[2-[4-(2-aminoethyl)phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70393862
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
3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 22839219
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
3-O-methyl 5-O-(4-piperazin-1-ylbutyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 58400432
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-[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

Frequently Asked Questions

What is the IUPAC name of 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 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)OCCCCCCC(N)C(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NQTCUBAGWBMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-20-27(30(36)40-3)29(22-12-11-13-23(18-22)34(38)39)28(21(2)33-20)31(37)41-17-10-5-4-9-16-25(32)26(35)19-42-24-14-7-6-8-15-24/h6-8,11-15,18,25-26,29,33,35H,4-5,9-10,16-17,19,32H2,1-3H3.
What are the key properties of 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 581.67 g/mol, XLogP of 4.26, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(7-amino-8-hydroxy-9-phenoxynonyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70452263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).