1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C17H27N3O3 — CID 72875131

IUPAC1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1cnn(C)c1)CC2
InChIInChI=1S/C17H27N3O3/c1-3-23-15-10-14(21)17(15)6-8-20(9-7-17)16(22)5-4-13-11-18-19(2)12-13/h11-12,14-15,21H,3-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyCKCXVEPLFJRXKV-CABCVRRESA-N
MW321.42 g/mol
LogP1.13
Rot. Bonds5

About 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 72875131) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID72875131
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1cnn(C)c1)CC2
InChIInChI=1S/C17H27N3O3/c1-3-23-15-10-14(21)17(15)6-8-20(9-7-17)16(22)5-4-13-11-18-19(2)12-13/h11-12,14-15,21H,3-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyCKCXVEPLFJRXKV-CABCVRRESA-N
XLogP1.13
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 72875131) is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCc1cnn(C)c1)CC2.
What is the InChIKey of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is CKCXVEPLFJRXKV-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O3/c1-3-23-15-10-14(21)17(15)6-8-20(9-7-17)16(22)5-4-13-11-18-19(2)12-13/h11-12,14-15,21H,3-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 321.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72875131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).