1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one

C17H27N3O4 — CID 72941420

IUPAC1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C17H27N3O4/c21-10-11-24-15-12-14(22)17(15)3-7-20(8-4-17)16(23)2-1-6-19-9-5-18-13-19/h5,9,13-15,21-22H,1-4,6-8,10-12H2/t14-,15+/m1/s1
InChIKeyDOQRFGOGLWIVFM-CABCVRRESA-N
MW337.42 g/mol
LogP0.41
Rot. Bonds7

About 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one

1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 72941420) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID72941420
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
InChIInChI=1S/C17H27N3O4/c21-10-11-24-15-12-14(22)17(15)3-7-20(8-4-17)16(23)2-1-6-19-9-5-18-13-19/h5,9,13-15,21-22H,1-4,6-8,10-12H2/t14-,15+/m1/s1
InChIKeyDOQRFGOGLWIVFM-CABCVRRESA-N
XLogP0.41
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one (CID 72941420) is 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one is O=C(CCCn1ccnc1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCO.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is DOQRFGOGLWIVFM-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O4/c21-10-11-24-15-12-14(22)17(15)3-7-20(8-4-17)16(23)2-1-6-19-9-5-18-13-19/h5,9,13-15,21-22H,1-4,6-8,10-12H2/t14-,15+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one?
1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 337.42 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 72941420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).