[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C23H23N3O3 — CID 155507067

IUPAC[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-13-17-21(16-9-5-2-6-10-16)23(17)14-26(12-20(23)28)22(29)19-11-18(24-25-19)15-7-3-1-4-8-15/h1-11,17,20-21,27-28H,12-14H2,(H,24,25)/t17-,20+,21-,23-/m1/s1
InChIKeySEWIZTVXFDQKFJ-WJBHACNQSA-N
MW389.46 g/mol
LogP2.29
Rot. Bonds4

About [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 155507067) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID155507067
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C23H23N3O3/c27-13-17-21(16-9-5-2-6-10-16)23(17)14-26(12-20(23)28)22(29)19-11-18(24-25-19)15-7-3-1-4-8-15/h1-11,17,20-21,27-28H,12-14H2,(H,24,25)/t17-,20+,21-,23-/m1/s1
InChIKeySEWIZTVXFDQKFJ-WJBHACNQSA-N
XLogP2.29
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
[(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
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
CID 155505868
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842100
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 155507067) is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is SEWIZTVXFDQKFJ-WJBHACNQSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-13-17-21(16-9-5-2-6-10-16)23(17)14-26(12-20(23)28)22(29)19-11-18(24-25-19)15-7-3-1-4-8-15/h1-11,17,20-21,27-28H,12-14H2,(H,24,25)/t17-,20+,21-,23-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 155507067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).