2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C23H31NOS — CID 159548850

IUPAC2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILES[2H]c1nc([C@]2(CCCCc3sccc3C)CCOC3(CCCC3)C2)c([2H])c([2H])c1[2H]
InChIInChI=1S/C23H31NOS/c1-19-10-17-26-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-25-23(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/i3D,7D,9D,15D
InChIKeyMFDFMXBLKLUJCF-VINZIOMHSA-N
MW373.60 g/mol
LogP6.23
Rot. Bonds6

About 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 159548850) has the molecular formula C23H31NOS and a molecular weight of 373.60 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
PubChem CID159548850
Molecular FormulaC23H31NOS
Molecular Weight373.60 g/mol
Exact Mass373.24
IUPAC Name2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILES[2H]c1nc([C@]2(CCCCc3sccc3C)CCOC3(CCCC3)C2)c([2H])c([2H])c1[2H]
InChIInChI=1S/C23H31NOS/c1-19-10-17-26-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-25-23(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/i3D,7D,9D,15D
InChIKeyMFDFMXBLKLUJCF-VINZIOMHSA-N
XLogP6.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The IUPAC name of 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 159548850) is 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is [2H]c1nc([C@]2(CCCCc3sccc3C)CCOC3(CCCC3)C2)c([2H])c([2H])c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The InChIKey is MFDFMXBLKLUJCF-VINZIOMHSA-N. The full InChI is InChI=1S/C23H31NOS/c1-19-10-17-26-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-25-23(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/i3D,7D,9D,15D.
What are the key properties of 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 373.60 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-[(9R)-9-[4-(3-methylthiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 159548850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).