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

C46H62N4O10 — CID 173370774

IUPAC5-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
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCCCCCC(CCCCNCC(O)COc2ccc(C)cc2)NCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C46H62N4O10/c1-32-21-23-41(24-22-32)60-30-38(51)28-47-25-12-11-17-36(48-29-39(52)31-59-40-19-9-6-10-20-40)16-8-7-13-26-58-46(54)43-34(3)49(4)33(2)42(45(53)57-5)44(43)35-15-14-18-37(27-35)50(55)56/h6,9-10,14-15,18-24,27,36,38-39,44,47-48,51-52H,7-8,11-13,16-17,25-26,28-31H2,1-5H3
InChIKeyYGNGFNZVLVXXLD-UHFFFAOYSA-N
MW831.02 g/mol
LogP6.35
Rot. Bonds26

About 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

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 (PubChem CID 173370774) has the molecular formula C46H62N4O10 and a molecular weight of 831.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID173370774
Molecular FormulaC46H62N4O10
Molecular Weight831.02 g/mol
Exact Mass830.45
IUPAC Name5-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
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCCCCCC(CCCCNCC(O)COc2ccc(C)cc2)NCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C46H62N4O10/c1-32-21-23-41(24-22-32)60-30-38(51)28-47-25-12-11-17-36(48-29-39(52)31-59-40-19-9-6-10-20-40)16-8-7-13-26-58-46(54)43-34(3)49(4)33(2)42(45(53)57-5)44(43)35-15-14-18-37(27-35)50(55)56/h6,9-10,14-15,18-24,27,36,38-39,44,47-48,51-52H,7-8,11-13,16-17,25-26,28-31H2,1-5H3
InChIKeyYGNGFNZVLVXXLD-UHFFFAOYSA-N
XLogP6.35
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[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 with MolForge

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Related Compounds

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-[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-[[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
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
dimethyl 4-[3-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050488
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-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-4-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326031
dimethyl 4-[2-[5-[(2-hydroxy-3-phenoxypropyl)amino]pentoxy]-5-nitrophenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54365444
5-O-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylcarbamoyloxy]butyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139646713
3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70472962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCCCCCC(CCCCNCC(O)COc2ccc(C)cc2)NCC(O)COc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is YGNGFNZVLVXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N4O10/c1-32-21-23-41(24-22-32)60-30-38(51)28-47-25-12-11-17-36(48-29-39(52)31-59-40-19-9-6-10-20-40)16-8-7-13-26-58-46(54)43-34(3)49(4)33(2)42(45(53)57-5)44(43)35-15-14-18-37(27-35)50(55)56/h6,9-10,14-15,18-24,27,36,38-39,44,47-48,51-52H,7-8,11-13,16-17,25-26,28-31H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 831.02 g/mol, XLogP of 6.35, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173370774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).