[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C18H23N3O3 — CID 97216035

IUPAC[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1c[nH]c3ncccc13)CC2
InChIInChI=1S/C18H23N3O3/c1-2-24-15-10-14(22)18(15)5-8-21(9-6-18)17(23)13-11-20-16-12(13)4-3-7-19-16/h3-4,7,11,14-15,22H,2,5-6,8-10H2,1H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyQGQVNDZLHHLNPD-GJZGRUSLSA-N
MW329.40 g/mol
LogP1.96
Rot. Bonds3

About [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 97216035) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID97216035
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCCO[C@H]1C[C@H](O)C12CCN(C(=O)c1c[nH]c3ncccc13)CC2
InChIInChI=1S/C18H23N3O3/c1-2-24-15-10-14(22)18(15)5-8-21(9-6-18)17(23)13-11-20-16-12(13)4-3-7-19-16/h3-4,7,11,14-15,22H,2,5-6,8-10H2,1H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyQGQVNDZLHHLNPD-GJZGRUSLSA-N
XLogP1.96
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 97216035) is [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1c[nH]c3ncccc13)CC2.
What is the InChIKey of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is QGQVNDZLHHLNPD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-24-15-10-14(22)18(15)5-8-21(9-6-18)17(23)13-11-20-16-12(13)4-3-7-19-16/h3-4,7,11,14-15,22H,2,5-6,8-10H2,1H3,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 97216035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).