(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C20H27N3O2 — CID 155494325

IUPAC(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCc1nccn1CCCN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-21-8-11-23(15)10-5-9-22-12-18(25)20(14-22)17(13-24)19(20)16-6-3-2-4-7-16/h2-4,6-8,11,17-19,24-25H,5,9-10,12-14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyHGYUJYKJXJMSHO-UAFMIMERSA-N
MW341.46 g/mol
LogP1.65
Rot. Bonds6

About (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155494325) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID155494325
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCc1nccn1CCCN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-21-8-11-23(15)10-5-9-22-12-18(25)20(14-22)17(13-24)19(20)16-6-3-2-4-7-16/h2-4,6-8,11,17-19,24-25H,5,9-10,12-14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyHGYUJYKJXJMSHO-UAFMIMERSA-N
XLogP1.65
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-methyl-8-[3-(2-methylimidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decane
CID 97276503
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
(1R,2S,3R,4S)-1-(hydroxymethyl)-2-phenyl-6-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-6-azaspiro[2.4]heptan-4-ol
CID 155509933
1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 155504883
3-(benzimidazol-1-yl)-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]propan-1-one
CID 155498539
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
CID 155496543
(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70786394
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
1-[3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propyl]-2-methylimidazole
CID 86814329
2-[(2R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazin-2-yl]ethanol
CID 124755980
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 155494325) is (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol is Cc1nccn1CCCN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is HGYUJYKJXJMSHO-UAFMIMERSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-21-8-11-23(15)10-5-9-22-12-18(25)20(14-22)17(13-24)19(20)16-6-3-2-4-7-16/h2-4,6-8,11,17-19,24-25H,5,9-10,12-14H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 341.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-[3-(2-methylimidazol-1-yl)propyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155494325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).