ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide

C70H87I6N10O6- — CID 159791720

IUPACethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccccc2C)ccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1cc(C)ccn1.Cc1ccccc1-c1ccnc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I
InChIInChI=1S/C26H31N3O2.C24H28N4O2.C20H27N3O2.I3.I2.HI/c1-3-31-26(30)15-6-4-5-11-19-29(24-14-9-10-17-27-24)25-20-22(16-18-28-25)23-13-8-7-12-21(23)2;1-19-10-5-6-11-21(19)20-14-16-26-23(18-20)28(22-12-7-8-15-25-22)17-9-3-2-4-13-24(29)27-30;1-3-25-20(24)11-6-4-5-9-15-23(18-10-7-8-13-21-18)19-16-17(2)12-14-22-19;1-3-2;1-2;/h7-10,12-14,16-18,20H,3-6,11,15,19H2,1-2H3;5-8,10-12,14-16,18,30H,2-4,9,13,17H2,1H3,(H,27,29);7-8,10,12-14,16H,3-6,9,11,15H2,1-2H3;;;1H/q;;;-1;;
InChIKeyQEFBFNLGSRMZBY-UHFFFAOYSA-N
MW1925.95 g/mol
LogP16.75
Rot. Bonds31

About ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide

ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide (PubChem CID 159791720) has the molecular formula C70H87I6N10O6- and a molecular weight of 1925.95 g/mol. Its IUPAC name is ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide
PubChem CID159791720
Molecular FormulaC70H87I6N10O6-
Molecular Weight1925.95 g/mol
Exact Mass1925.11
IUPAC Nameethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccccc2C)ccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1cc(C)ccn1.Cc1ccccc1-c1ccnc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I
InChIInChI=1S/C26H31N3O2.C24H28N4O2.C20H27N3O2.I3.I2.HI/c1-3-31-26(30)15-6-4-5-11-19-29(24-14-9-10-17-27-24)25-20-22(16-18-28-25)23-13-8-7-12-21(23)2;1-19-10-5-6-11-21(19)20-14-16-26-23(18-20)28(22-12-7-8-15-25-22)17-9-3-2-4-13-24(29)27-30;1-3-25-20(24)11-6-4-5-9-15-23(18-10-7-8-13-21-18)19-16-17(2)12-14-22-19;1-3-2;1-2;/h7-10,12-14,16-18,20H,3-6,11,15,19H2,1-2H3;5-8,10-12,14-16,18,30H,2-4,9,13,17H2,1H3,(H,27,29);7-8,10,12-14,16H,3-6,9,11,15H2,1-2H3;;;1H/q;;;-1;;
InChIKeyQEFBFNLGSRMZBY-UHFFFAOYSA-N
XLogP16.75
TPSA188.99 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001925.95
LogP ≤ 516.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide?
The IUPAC name of ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide (CID 159791720) is ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide is CCOC(=O)CCCCCCN(c1ccccn1)c1cc(-c2ccccc2C)ccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1cc(C)ccn1.Cc1ccccc1-c1ccnc(N(CCCCCCC(=O)NO)c2ccccn2)c1.I.II.I[I-]I.
What is the InChIKey of ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide?
The InChIKey is QEFBFNLGSRMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C24H28N4O2.C20H27N3O2.I3.I2.HI/c1-3-31-26(30)15-6-4-5-11-19-29(24-14-9-10-17-27-24)25-20-22(16-18-28-25)23-13-8-7-12-21(23)2;1-19-10-5-6-11-21(19)20-14-16-26-23(18-20)28(22-12-7-8-15-25-22)17-9-3-2-4-13-24(29)27-30;1-3-25-20(24)11-6-4-5-9-15-23(18-10-7-8-13-21-18)19-16-17(2)12-14-22-19;1-3-2;1-2;/h7-10,12-14,16-18,20H,3-6,11,15,19H2,1-2H3;5-8,10-12,14-16,18,30H,2-4,9,13,17H2,1H3,(H,27,29);7-8,10,12-14,16H,3-6,9,11,15H2,1-2H3;;;1H/q;;;-1;;.
What are the key properties of ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide?
ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide has a molecular weight of 1925.95 g/mol, XLogP of 16.75, 31 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[[4-(2-methylphenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanamide;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 159791720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).