ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide

C67H71I6N12O4- — CID 159265975

IUPACethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1cccnc1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1cccnc1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1
InChIInChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)13-5-3-4-8-15-26(21-12-9-14-24-18-21)22-16-19-10-6-7-11-20(19)17-25-22;26-21(24-27)11-3-1-2-6-13-25(19-10-7-12-22-16-19)20-14-17-8-4-5-9-18(17)15-23-20;1-2-6-12-10-16-14(9-11(12)5-1)17-13-7-3-4-8-15-13;10-9-5-7-3-1-2-4-8(7)6-11-9;1-3-2;1-2;/h6-7,9-12,14,16-18H,2-5,8,13,15H2,1H3;4-5,7-10,12,14-16,27H,1-3,6,11,13H2,(H,24,26);1-10H,(H,15,16,17);1-6H,(H2,10,11);;;1H/q;;;;-1;;
InChIKeyVDOZUTOOVUCTEV-UHFFFAOYSA-N
MW1869.81 g/mol
LogP15.86
Rot. Bonds21

About ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide

ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide (PubChem CID 159265975) has the molecular formula C67H71I6N12O4- and a molecular weight of 1869.81 g/mol. Its IUPAC name is ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide
PubChem CID159265975
Molecular FormulaC67H71I6N12O4-
Molecular Weight1869.81 g/mol
Exact Mass1869.00
IUPAC Nameethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide
SMILESCCOC(=O)CCCCCCN(c1cccnc1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1cccnc1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1
InChIInChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)13-5-3-4-8-15-26(21-12-9-14-24-18-21)22-16-19-10-6-7-11-20(19)17-25-22;26-21(24-27)11-3-1-2-6-13-25(19-10-7-12-22-16-19)20-14-17-8-4-5-9-18(17)15-23-20;1-2-6-12-10-16-14(9-11(12)5-1)17-13-7-3-4-8-15-13;10-9-5-7-3-1-2-4-8(7)6-11-9;1-3-2;1-2;/h6-7,9-12,14,16-18H,2-5,8,13,15H2,1H3;4-5,7-10,12,14-16,27H,1-3,6,11,13H2,(H,24,26);1-10H,(H,15,16,17);1-6H,(H2,10,11);;;1H/q;;;;-1;;
InChIKeyVDOZUTOOVUCTEV-UHFFFAOYSA-N
XLogP15.86
TPSA210.39 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.81
LogP ≤ 515.86
H-Bond Donors ≤ 54
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-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

(7-ethoxy-7-oxoheptyl)bromanuidyl-triphenylphosphanium;(E)-(7-ethoxy-7-oxoheptylidene)-pyridin-2-yl-pyridin-3-ylazanium;ethyl 7-bromoheptanoate;(E)-[7-(hydroxyamino)-7-oxoheptylidene]-pyridin-2-yl-pyridin-3-ylazanium;molecular iodine;triiodide;hydroiodide
CID 157093500
7-[[4-(2-chlorophenyl)-2-pyridinyl]-pyridin-2-ylamino]-N-hydroxyheptanamide;ethyl 7-[[4-(2-chlorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate;ethyl 7-[(4-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;molecular iodine;triiodide;hydroiodide
CID 157554474
Lithium;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide
CID 157582053
Methyl 3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanoate;3-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 157879184
dilithium;carbon dioxide;3-cyclohexyl-3-[2-[[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]amino]ethylamino]propanoate;N'-(1-cyclohexylpropyl)-N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]ethane-1,2-diamine;hydroxide
CID 158178530
Lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide
CID 158243755
2-bromo-5-methylpyridine;ethyl 7-[(5-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-2-pyridinyl)-pyridin-2-ylamino]heptanamide;5-methyl-N-pyridin-2-ylpyridin-2-amine;molecular iodine;triiodide;hydroiodide
CID 158280245
2-bromo-4-phenylpyridine;ethyl 7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;molecular iodine;4-phenyl-N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
CID 158384385
2-[4-(2-methyl-4-pyridinyl)phenyl]acetic acid;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide;6-morpholin-4-ylpyridin-3-amine
CID 158688444
ethyl 7-[isoquinolin-3-yl(pyridin-2-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-2-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide
CID 158938029
2-bromo-4-phenylpyridine;ethyl 7-[(4-phenyl-2-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(4-phenyl-2-pyridinyl)-pyridin-2-ylamino]heptanamide;molecular iodine;4-phenyl-N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
CID 159318280
7-(dipyridin-2-ylamino)-N-hydroxyheptanamide;ethyl 7-bromoheptanoate;ethyl 7-(dipyridin-2-ylamino)heptanoate;molecular iodine;N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
CID 159612275

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide?
The IUPAC name of ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide (CID 159265975) is ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide.
What is the SMILES notation for ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide?
The canonical SMILES for ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide is CCOC(=O)CCCCCCN(c1cccnc1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1cccnc1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1.
What is the InChIKey of ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide?
The InChIKey is VDOZUTOOVUCTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)13-5-3-4-8-15-26(21-12-9-14-24-18-21)22-16-19-10-6-7-11-20(19)17-25-22;26-21(24-27)11-3-1-2-6-13-25(19-10-7-12-22-16-19)20-14-17-8-4-5-9-18(17)15-23-20;1-2-6-12-10-16-14(9-11(12)5-1)17-13-7-3-4-8-15-13;10-9-5-7-3-1-2-4-8(7)6-11-9;1-3-2;1-2;/h6-7,9-12,14,16-18H,2-5,8,13,15H2,1H3;4-5,7-10,12,14-16,27H,1-3,6,11,13H2,(H,24,26);1-10H,(H,15,16,17);1-6H,(H2,10,11);;;1H/q;;;;-1;;.
What are the key properties of ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide?
ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide has a molecular weight of 1869.81 g/mol, XLogP of 15.86, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanoate;N-hydroxy-7-[isoquinolin-3-yl(pyridin-3-yl)amino]heptanamide;isoquinolin-3-amine;molecular iodine;N-pyridin-2-ylisoquinolin-3-amine;triiodide;hydroiodide is sourced from PubChem (CID 159265975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).