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

C30H40ClI2N5O4 — CID 123406356

IUPAC4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine
SMILESCOc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.II
InChIInChI=1S/C30H40ClN5O4.I2/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;1-2/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);
InChIKeyPOWMSLITVIPDTD-UHFFFAOYSA-N
MW823.94 g/mol
LogP6.75
Rot. Bonds7

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

4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine (PubChem CID 123406356) has the molecular formula C30H40ClI2N5O4 and a molecular weight of 823.94 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;molecular iodine.

Molecular Properties

Compound Name4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine
PubChem CID123406356
Molecular FormulaC30H40ClI2N5O4
Molecular Weight823.94 g/mol
Exact Mass823.09
IUPAC Name4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine
SMILESCOc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.II
InChIInChI=1S/C30H40ClN5O4.I2/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;1-2/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);
InChIKeyPOWMSLITVIPDTD-UHFFFAOYSA-N
XLogP6.75
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.94
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202099
4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 58202193
4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 67043194
4-[(3-carbamoyl-4-chloro-1-methylpyrazol-5-yl)amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;ethane;tetracyclo[5.3.1.03,9.05,9]undecan-3-ol
CID 143759731
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
N-(5-carbamoyl-2-adamantyl)-4-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-methylpyrazole-3-carboxamide
CID 46897068

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;molecular iodine?
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;molecular iodine (CID 123406356) is 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine.
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;molecular iodine?
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;molecular iodine is COc1ccccc1NC(=O)N1CCC(N(C)c2c(Cl)c(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1.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;molecular iodine?
The InChIKey is POWMSLITVIPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O4.I2/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;1-2/h4-7,18-22,39H,8-17H2,1-3H3,(H,32,38);.
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;molecular iodine?
4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide;molecular iodine has a molecular weight of 823.94 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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;molecular iodine is sourced from PubChem (CID 123406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).