1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C30H44N4O6S — CID 67413952

About 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 67413952) has the molecular formula C30H44N4O6S and a molecular weight of 588.77 g/mol. Its IUPAC name is 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 67413952
• Molecular Formula: C30H44N4O6S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: CS(=O)(=O)N1CCN(c2ccc(OCC3CC4CCC(O)(C3)N4C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)cc2)CC1
• InChI: InChI=1S/C30H44N4O6S/c1-41(38,39)33-10-8-32(9-11-33)24-2-4-26(5-3-24)40-19-21-14-25-6-7-30(37,16-21)34(25)28(35)31-27-22-12-20-13-23(27)18-29(36,15-20)17-22/h2-5,20-23,25,27,36-37H,6-19H2,1H3,(H,31,35)/t20?,21?,22-,23+,25?,27?,29?,30?
• InChIKey: YGKBNEYLMNIXJT-LZCARXAJSA-N
• XLogP: 2.36
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 67413952) is 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CS(=O)(=O)N1CCN(c2ccc(OCC3CC4CCC(O)(C3)N4C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)cc2)CC1.

What is the InChIKey of 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is YGKBNEYLMNIXJT-LZCARXAJSA-N. The full InChI is InChI=1S/C30H44N4O6S/c1-41(38,39)33-10-8-32(9-11-33)24-2-4-26(5-3-24)40-19-21-14-25-6-7-30(37,16-21)34(25)28(35)31-27-22-12-20-13-23(27)18-29(36,15-20)17-22/h2-5,20-23,25,27,36-37H,6-19H2,1H3,(H,31,35)/t20?,21?,22-,23+,25?,27?,29?,30?.

What are the key properties of 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 67413952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).