4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide

C52H74Cl2I3N9O6 — CID 158286524

IUPAC4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)C1CCNCC1.COc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.I.II
InChIInChI=1S/C30H40ClN5O4.C22H33ClN4O2.I2.HI/c1-34(21-8-10-36(11-9-21)29(38)32-23-6-4-5-7-25(23)40-3)28-26(31)27(33-35(28)2)24(37)14-22-19-12-18-13-20(22)17-30(39,15-18)16-19;1-26(16-3-5-24-6-4-16)21-19(23)20(25-27(21)2)18(28)9-17-14-7-13-8-15(17)12-22(29,10-13)11-14;1-2;/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);13-17,24,29H,3-12H2,1-2H3;;1H
InChIKeyPGIDDQSXDKTKKH-UHFFFAOYSA-N
MW1372.84 g/mol
LogP10.39
Rot. Bonds12

About 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide

4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide (PubChem CID 158286524) has the molecular formula C52H74Cl2I3N9O6 and a molecular weight of 1372.84 g/mol. Its IUPAC name is 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide.

Molecular Properties

Compound Name4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide
PubChem CID158286524
Molecular FormulaC52H74Cl2I3N9O6
Molecular Weight1372.84 g/mol
Exact Mass1371.23
IUPAC Name4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)C1CCNCC1.COc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.I.II
InChIInChI=1S/C30H40ClN5O4.C22H33ClN4O2.I2.HI/c1-34(21-8-10-36(11-9-21)29(38)32-23-6-4-5-7-25(23)40-3)28-26(31)27(33-35(28)2)24(37)14-22-19-12-18-13-20(22)17-30(39,15-18)16-19;1-26(16-3-5-24-6-4-16)21-19(23)20(25-27(21)2)18(28)9-17-14-7-13-8-15(17)12-22(29,10-13)11-14;1-2;/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);13-17,24,29H,3-12H2,1-2H3;;1H
InChIKeyPGIDDQSXDKTKKH-UHFFFAOYSA-N
XLogP10.39
TPSA170.32 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.84
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide?
The IUPAC name of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide (CID 158286524) is 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide.
What is the SMILES notation for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide?
The canonical SMILES for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)C1CCNCC1.COc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.I.II.
What is the InChIKey of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide?
The InChIKey is PGIDDQSXDKTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O4.C22H33ClN4O2.I2.HI/c1-34(21-8-10-36(11-9-21)29(38)32-23-6-4-5-7-25(23)40-3)28-26(31)27(33-35(28)2)24(37)14-22-19-12-18-13-20(22)17-30(39,15-18)16-19;1-26(16-3-5-24-6-4-16)21-19(23)20(25-27(21)2)18(28)9-17-14-7-13-8-15(17)12-22(29,10-13)11-14;1-2;/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);13-17,24,29H,3-12H2,1-2H3;;1H.
What are the key properties of 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide?
4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide has a molecular weight of 1372.84 g/mol, XLogP of 10.39, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;1-[4-chloro-1-methyl-5-[methyl(piperidin-4-yl)amino]pyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;hydroiodide is sourced from PubChem (CID 158286524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).