N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H31N3O2S — CID 134316281

IUPACN-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCS(=O)c1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C23H31N3O2S/c1-29(27)20-14-19(16-25-17-20)15-24-12-9-22(21-6-2-5-11-26-21)10-13-28-23(18-22)7-3-4-8-23/h2,5-6,11,14,16-17,24H,3-4,7-10,12-13,15,18H2,1H3/t22-,29?/m1/s1
InChIKeySEVOQJCIJDKQLJ-DMDVIOLWSA-N
MW413.59 g/mol
LogP3.75
Rot. Bonds7

About N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 134316281) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID134316281
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCS(=O)c1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C23H31N3O2S/c1-29(27)20-14-19(16-25-17-20)15-24-12-9-22(21-6-2-5-11-26-21)10-13-28-23(18-22)7-3-4-8-23/h2,5-6,11,14,16-17,24H,3-4,7-10,12-13,15,18H2,1H3/t22-,29?/m1/s1
InChIKeySEVOQJCIJDKQLJ-DMDVIOLWSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 134316281) is N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is CS(=O)c1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is SEVOQJCIJDKQLJ-DMDVIOLWSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-29(27)20-14-19(16-25-17-20)15-24-12-9-22(21-6-2-5-11-26-21)10-13-28-23(18-22)7-3-4-8-23/h2,5-6,11,14,16-17,24H,3-4,7-10,12-13,15,18H2,1H3/t22-,29?/m1/s1.
What are the key properties of N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 413.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 134316281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).