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

C22H25NO4 — CID 155501756

IUPAC[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-14-10-16(8-9-18(14)27-2)21(26)23-11-19(25)22(13-23)17(12-24)20(22)15-6-4-3-5-7-15/h3-10,17,19-20,24-25H,11-13H2,1-2H3/t17-,19+,20-,22-/m1/s1
InChIKeySUDHKWUWJFEXQP-UGGKCQTMSA-N
MW367.45 g/mol
LogP2.21
Rot. Bonds4

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

[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone (PubChem CID 155501756) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
PubChem CID155501756
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-14-10-16(8-9-18(14)27-2)21(26)23-11-19(25)22(13-23)17(12-24)20(22)15-6-4-3-5-7-15/h3-10,17,19-20,24-25H,11-13H2,1-2H3/t17-,19+,20-,22-/m1/s1
InChIKeySUDHKWUWJFEXQP-UGGKCQTMSA-N
XLogP2.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506986
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
[(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
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
CID 155496543
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
1-[2-(4-methoxy-3-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 121342415
1-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761022
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-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 155508258
(4-hydroxypiperidin-1-yl)-(4-methoxy-3-methylphenyl)methanone
CID 82480569

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]-(4-methoxy-3-methylphenyl)methanone?
The IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone (CID 155501756) is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone.
What is the SMILES notation for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone?
The canonical SMILES for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone is COc1ccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1C.
What is the InChIKey of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone?
The InChIKey is SUDHKWUWJFEXQP-UGGKCQTMSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-10-16(8-9-18(14)27-2)21(26)23-11-19(25)22(13-23)17(12-24)20(22)15-6-4-3-5-7-15/h3-10,17,19-20,24-25H,11-13H2,1-2H3/t17-,19+,20-,22-/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]-(4-methoxy-3-methylphenyl)methanone?
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone has a molecular weight of 367.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 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]-(4-methoxy-3-methylphenyl)methanone is sourced from PubChem (CID 155501756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).