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

C61H74Cl3N7O16 — CID 173370775

IUPAC5-[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
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C.CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCC(CCCCCCNCC(O)COc2ccccc2C#N)NCC(O)COc2ccccc2Cl)=C(C)N1C.Cl.Cl
InChIInChI=1S/C45H56ClN5O10.C16H16N2O6.2ClH/c1-30-41(44(54)55)43(32-15-12-18-35(24-32)51(57)58)42(31(2)50(30)3)45(56)59-23-13-17-34(49-27-37(53)29-61-40-21-10-8-19-38(40)46)16-6-4-5-11-22-48-26-36(52)28-60-39-20-9-7-14-33(39)25-47;1-8-12(15(19)20)14(13(16(21)22)9(2)17(8)3)10-5-4-6-11(7-10)18(23)24;;/h7-10,12,14-15,18-21,24,34,36-37,43,48-49,52-53H,4-6,11,13,16-17,22-23,26-29H2,1-3H3,(H,54,55);4-7,14H,1-3H3,(H,19,20)(H,21,22);2*1H
InChIKeyPSJYTKYDMKKJOR-UHFFFAOYSA-N
MW1267.65 g/mol
LogP9.67
Rot. Bonds30

About 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

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 (PubChem CID 173370775) has the molecular formula C61H74Cl3N7O16 and a molecular weight of 1267.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID173370775
Molecular FormulaC61H74Cl3N7O16
Molecular Weight1267.65 g/mol
Exact Mass1265.43
IUPAC Name5-[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
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C.CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCC(CCCCCCNCC(O)COc2ccccc2C#N)NCC(O)COc2ccccc2Cl)=C(C)N1C.Cl.Cl
InChIInChI=1S/C45H56ClN5O10.C16H16N2O6.2ClH/c1-30-41(44(54)55)43(32-15-12-18-35(24-32)51(57)58)42(31(2)50(30)3)45(56)59-23-13-17-34(49-27-37(53)29-61-40-21-10-8-19-38(40)46)16-6-4-5-11-22-48-26-36(52)28-60-39-20-9-7-14-33(39)25-47;1-8-12(15(19)20)14(13(16(21)22)9(2)17(8)3)10-5-4-6-11(7-10)18(23)24;;/h7-10,12,14-15,18-21,24,34,36-37,43,48-49,52-53H,4-6,11,13,16-17,22-23,26-29H2,1-3H3,(H,54,55);4-7,14H,1-3H3,(H,19,20)(H,21,22);2*1H
InChIKeyPSJYTKYDMKKJOR-UHFFFAOYSA-N
XLogP9.67
TPSA337.73 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.65
LogP ≤ 59.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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-[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 with MolForge

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Related Compounds

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-[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-[5-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]pentylcarbamoyl]-1,2,6-trimethyl-4-(3-nitrophenyl)-2H-pyridine-5-carboxylic acid
CID 70471987
4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
CID 67753618
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
4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 70457573
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-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]propyl] 3-O-methyl 2-cyano-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54075382
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1C.CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCC(CCCCCCNCC(O)COc2ccccc2C#N)NCC(O)COc2ccccc2Cl)=C(C)N1C.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is PSJYTKYDMKKJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN5O10.C16H16N2O6.2ClH/c1-30-41(44(54)55)43(32-15-12-18-35(24-32)51(57)58)42(31(2)50(30)3)45(56)59-23-13-17-34(49-27-37(53)29-61-40-21-10-8-19-38(40)46)16-6-4-5-11-22-48-26-36(52)28-60-39-20-9-7-14-33(39)25-47;1-8-12(15(19)20)14(13(16(21)22)9(2)17(8)3)10-5-4-6-11(7-10)18(23)24;;/h7-10,12,14-15,18-21,24,34,36-37,43,48-49,52-53H,4-6,11,13,16-17,22-23,26-29H2,1-3H3,(H,54,55);4-7,14H,1-3H3,(H,19,20)(H,21,22);2*1H.
What are the key properties of 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?
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 has a molecular weight of 1267.65 g/mol, XLogP of 9.67, 30 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173370775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).