1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone

C19H27NO3S — CID 70743054

IUPAC1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CSc1ccccc1C)CC2
InChIInChI=1S/C19H27NO3S/c1-14-6-4-5-7-15(14)24-13-17(22)20-10-8-19(9-11-20)16(21)12-18(19,2)23-3/h4-7,16,21H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyQPFXQMZUTADICM-AEFFLSMTSA-N
MW349.50 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone

1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 70743054) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID70743054
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CSc1ccccc1C)CC2
InChIInChI=1S/C19H27NO3S/c1-14-6-4-5-7-15(14)24-13-17(22)20-10-8-19(9-11-20)16(21)12-18(19,2)23-3/h4-7,16,21H,8-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyQPFXQMZUTADICM-AEFFLSMTSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone (CID 70743054) is 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CSc1ccccc1C)CC2.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is QPFXQMZUTADICM-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14-6-4-5-7-15(14)24-13-17(22)20-10-8-19(9-11-20)16(21)12-18(19,2)23-3/h4-7,16,21H,8-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 349.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 70743054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).