1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine

C29H36Cl2I2N4O3 — CID 123629320

About 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine

1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine (PubChem CID 123629320) has the molecular formula C29H36Cl2I2N4O3 and a molecular weight of 813.35 g/mol. Its IUPAC name is 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine.

Molecular Properties

• Compound Name: 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine
• PubChem CID: 123629320
• Molecular Formula: C29H36Cl2I2N4O3
• Molecular Weight: 813.35 g/mol
• Exact Mass: 812.03
• IUPAC Name: 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine
• SMILES: CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.II
• InChI: InChI=1S/C29H36Cl2N4O3.I2/c1-33(22-4-3-9-35(16-22)28(37)18-5-7-21(30)8-6-18)27-25(31)26(32-34(27)2)24(36)12-23-19-10-17-11-20(23)15-29(38,13-17)14-19;1-2/h5-8,17,19-20,22-23,38H,3-4,9-16H2,1-2H3;/t17?,19?,20?,22-,23?,29?;/m0./s1
• InChIKey: GWVBQKAIHXFNMN-WKHHQWGQSA-N
• XLogP: 7.00
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.35
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine?

The IUPAC name of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine (CID 123629320) is 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine.

What is the SMILES notation for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine?

The canonical SMILES for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.II.

What is the InChIKey of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine?

The InChIKey is GWVBQKAIHXFNMN-WKHHQWGQSA-N. The full InChI is InChI=1S/C29H36Cl2N4O3.I2/c1-33(22-4-3-9-35(16-22)28(37)18-5-7-21(30)8-6-18)27-25(31)26(32-34(27)2)24(36)12-23-19-10-17-11-20(23)15-29(38,13-17)14-19;1-2/h5-8,17,19-20,22-23,38H,3-4,9-16H2,1-2H3;/t17?,19?,20?,22-,23?,29?;/m0./s1.

What are the key properties of 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine?

1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine has a molecular weight of 813.35 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine is sourced from PubChem (CID 123629320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).