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

C67H71I6N12O4- — CID 158938029

IUPACethyl 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
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1ccccn1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1
InChIInChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)14-5-3-4-10-16-26(21-13-8-9-15-24-21)22-17-19-11-6-7-12-20(19)18-25-22;26-21(24-27)12-3-1-2-8-14-25(19-11-6-7-13-22-19)20-15-17-9-4-5-10-18(17)16-23-20;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;/h6-9,11-13,15,17-18H,2-5,10,14,16H2,1H3;4-7,9-11,13,15-16,27H,1-3,8,12,14H2,(H,24,26);1-10H,(H,15,16,17);1-6H,(H2,10,11);;;1H/q;;;;-1;;
InChIKeyQCTRTQIICXNSQH-UHFFFAOYSA-N
MW1869.81 g/mol
LogP15.86
Rot. Bonds21

About 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

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 (PubChem CID 158938029) has the molecular formula C67H71I6N12O4- and a molecular weight of 1869.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158938029
Molecular FormulaC67H71I6N12O4-
Molecular Weight1869.81 g/mol
Exact Mass1869.00
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCCCCN(c1ccccn1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1ccccn1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1
InChIInChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)14-5-3-4-10-16-26(21-13-8-9-15-24-21)22-17-19-11-6-7-12-20(19)18-25-22;26-21(24-27)12-3-1-2-8-14-25(19-11-6-7-13-22-19)20-15-17-9-4-5-10-18(17)16-23-20;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;/h6-9,11-13,15,17-18H,2-5,10,14,16H2,1H3;4-7,9-11,13,15-16,27H,1-3,8,12,14H2,(H,24,26);1-10H,(H,15,16,17);1-6H,(H2,10,11);;;1H/q;;;;-1;;
InChIKeyQCTRTQIICXNSQH-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-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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
methane;4-methyl-N-[(1-phenylcyclohexyl)methyl]pyridin-2-amine;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-1-phenylcyclohexane-1-carboxamide;N-(4-methyl-2-pyridinyl)-3-phenyl-N-[(1-phenylcyclohexyl)methyl]propanamide;oxolane;1-phenylcyclohexane-1-carboxylic acid
CID 158852533
methane;4-methyl-N-[(1-phenylcyclohexyl)methyl]pyridin-2-amine;4-methylpyridin-2-amine;N-(4-methyl-2-pyridinyl)-1-phenylcyclohexane-1-carboxamide;N-(4-methyl-2-pyridinyl)-3-phenyl-N-[(1-phenylcyclohexyl)methyl]propanamide;oxolane;1-phenylcyclohexane-1-carboxylic acid
CID 158899064
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
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
isoquinolin-1-amine;N-isoquinolin-1-yl-1-phenylcyclohexane-1-carboxamide;oxolane;1-phenylcyclohexane-1-carboxylic acid;N-[(1-phenylcyclohexyl)methyl]isoquinolin-1-amine
CID 159643181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCCCCN(c1ccccn1)c1cc2ccccc2cn1.I.II.I[I-]I.Nc1cc2ccccc2cn1.O=C(CCCCCCN(c1ccccn1)c1cc2ccccc2cn1)NO.c1ccc(Nc2cc3ccccc3cn2)nc1.
What is the InChIKey of 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?
The InChIKey is QCTRTQIICXNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C21H24N4O2.C14H11N3.C9H8N2.I3.I2.HI/c1-2-28-23(27)14-5-3-4-10-16-26(21-13-8-9-15-24-21)22-17-19-11-6-7-12-20(19)18-25-22;26-21(24-27)12-3-1-2-8-14-25(19-11-6-7-13-22-19)20-15-17-9-4-5-10-18(17)16-23-20;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;/h6-9,11-13,15,17-18H,2-5,10,14,16H2,1H3;4-7,9-11,13,15-16,27H,1-3,8,12,14H2,(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-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?
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 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-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 is sourced from PubChem (CID 158938029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).