3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

C48H66ClI2N9O6S13 — CID 158278981

About 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride

3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (PubChem CID 158278981) has the molecular formula C48H66ClI2N9O6S13 and a molecular weight of 1571.25 g/mol. Its IUPAC name is 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.

Molecular Properties

• Compound Name: 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
• PubChem CID: 158278981
• Molecular Formula: C48H66ClI2N9O6S13
• Molecular Weight: 1571.25 g/mol
• Exact Mass: 1568.93
• IUPAC Name: 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride
• SMILES: C#Cc1ccc(N2CC3CCC(C2)N3[C@@H]2CCOC2)nc1.CS(=O)(=O)O[C@H]1CCOC1.Cl.Ic1ccc(N2CC3CCC(C2)N3)nc1.Ic1ccc(N2CC3CCC(C2)N3[C@@H]2CCOC2)nc1.S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C17H21N3O.C15H20IN3O.C11H14IN3.C5H10O4S.ClH.S12/c1-2-13-3-6-17(18-9-13)19-10-14-4-5-15(11-19)20(14)16-7-8-21-12-16;16-11-1-4-15(17-7-11)18-8-12-2-3-13(9-18)19(12)14-5-6-20-10-14;12-8-1-4-11(13-5-8)15-6-9-2-3-10(7-15)14-9;1-10(6,7)9-5-2-3-8-4-5;;1-3-5-7-9-11-12-10-8-6-4-2/h1,3,6,9,14-16H,4-5,7-8,10-12H2;1,4,7,12-14H,2-3,5-6,8-10H2;1,4-5,9-10,14H,2-3,6-7H2;5H,2-4H2,1H3;1H;/t14?,15?,16-;12?,13?,14-;;5-;;/m11.0../s1
• InChIKey: YIYZVRCBSYPZDC-VHJCNBDJSA-N
• XLogP: 5.40
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.25
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?

The IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride (CID 158278981) is 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride.

What is the SMILES notation for 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?

The canonical SMILES for 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is C#Cc1ccc(N2CC3CCC(C2)N3[C@@H]2CCOC2)nc1.CS(=O)(=O)O[C@H]1CCOC1.Cl.Ic1ccc(N2CC3CCC(C2)N3)nc1.Ic1ccc(N2CC3CCC(C2)N3[C@@H]2CCOC2)nc1.S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?

The InChIKey is YIYZVRCBSYPZDC-VHJCNBDJSA-N. The full InChI is InChI=1S/C17H21N3O.C15H20IN3O.C11H14IN3.C5H10O4S.ClH.S12/c1-2-13-3-6-17(18-9-13)19-10-14-4-5-15(11-19)20(14)16-7-8-21-12-16;16-11-1-4-15(17-7-11)18-8-12-2-3-13(9-18)19(12)14-5-6-20-10-14;12-8-1-4-11(13-5-8)15-6-9-2-3-10(7-15)14-9;1-10(6,7)9-5-2-3-8-4-5;;1-3-5-7-9-11-12-10-8-6-4-2/h1,3,6,9,14-16H,4-5,7-8,10-12H2;1,4,7,12-14H,2-3,5-6,8-10H2;1,4-5,9-10,14H,2-3,6-7H2;5H,2-4H2,1H3;1H;/t14?,15?,16-;12?,13?,14-;;5-;;/m11.0../s1.

What are the key properties of 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride?

3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride has a molecular weight of 1571.25 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethynyl-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;3-(5-iodo-2-pyridinyl)-8-[(3R)-oxolan-3-yl]-3,8-diazabicyclo[3.2.1]octane;[(3S)-oxolan-3-yl] methanesulfonate;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrochloride is sourced from PubChem (CID 158278981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).