(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C26H37N3O5S2 — CID 70659349

About (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 70659349) has the molecular formula C26H37N3O5S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

• Compound Name: (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• PubChem CID: 70659349
• Molecular Formula: C26H37N3O5S2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.22
• IUPAC Name: (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
• SMILES: CC1(O)C[C@H]2COC[C@@H](C1)N2C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1
• InChI: InChI=1S/C26H37N3O5S2/c1-25(2,30)19-6-8-20(9-7-19)28-11-10-27(36(32,33)24-5-4-12-35-24)15-23(28)16-29-21-13-26(3,31)14-22(29)18-34-17-21/h4-9,12,21-23,30-31H,10-11,13-18H2,1-3H3/t21-,22+,23-,26?/m1/s1
• InChIKey: CQCYSGPLCBMUHW-ZZOOTDKOSA-N
• XLogP: 2.47
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The IUPAC name of (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 70659349) is (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

What is the SMILES notation for (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The canonical SMILES for (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CC1(O)C[C@H]2COC[C@@H](C1)N2C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.

What is the InChIKey of (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

The InChIKey is CQCYSGPLCBMUHW-ZZOOTDKOSA-N. The full InChI is InChI=1S/C26H37N3O5S2/c1-25(2,30)19-6-8-20(9-7-19)28-11-10-27(36(32,33)24-5-4-12-35-24)15-23(28)16-29-21-13-26(3,31)14-22(29)18-34-17-21/h4-9,12,21-23,30-31H,10-11,13-18H2,1-3H3/t21-,22+,23-,26?/m1/s1.

What are the key properties of (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?

(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 535.73 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 70659349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).