2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C23H31NO2S — CID 159649480

About 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 159649480) has the molecular formula C23H31NO2S and a molecular weight of 397.65 g/mol. Its IUPAC name is 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

• Compound Name: 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
• PubChem CID: 159649480
• Molecular Formula: C23H31NO2S
• Molecular Weight: 397.65 g/mol
• Exact Mass: 397.28
• IUPAC Name: 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
• SMILES: [2H]C([2H])(CC([2H])([2H])c1sccc1OC)C[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])CCC2([2H])[2H])C1([2H])[2H]
• InChI: InChI=1S/C23H31NO2S/c1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t22-/m1/s1/i4D2,8D2,12D2,13D2,14D2,18D2
• InChIKey: XRMCFDAOUYUADE-JCAIQROZSA-N
• XLogP: 5.93
• TPSA: 31.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?

The IUPAC name of 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 159649480) is 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

What is the SMILES notation for 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?

The canonical SMILES for 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is [2H]C([2H])(CC([2H])([2H])c1sccc1OC)C[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])CCC2([2H])[2H])C1([2H])[2H].

What is the InChIKey of 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?

The InChIKey is XRMCFDAOUYUADE-JCAIQROZSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t22-/m1/s1/i4D2,8D2,12D2,13D2,14D2,18D2.

What are the key properties of 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?

2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 397.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 159649480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).