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

C23H27NO4 — CID 155496543

IUPAC2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C23H27NO4/c1-2-28-18-10-8-16(9-11-18)12-21(27)24-13-20(26)23(15-24)19(14-25)22(23)17-6-4-3-5-7-17/h3-11,19-20,22,25-26H,2,12-15H2,1H3/t19-,20+,22-,23-/m1/s1
InChIKeyCWXHMPIKCAOKIY-IRMYBRCSSA-N
MW381.47 g/mol
LogP2.22
Rot. Bonds6

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

2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone (PubChem CID 155496543) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
PubChem CID155496543
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C23H27NO4/c1-2-28-18-10-8-16(9-11-18)12-21(27)24-13-20(26)23(15-24)19(14-25)22(23)17-6-4-3-5-7-17/h3-11,19-20,22,25-26H,2,12-15H2,1H3/t19-,20+,22-,23-/m1/s1
InChIKeyCWXHMPIKCAOKIY-IRMYBRCSSA-N
XLogP2.22
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-3-oxopropyl]methanesulfonamide
CID 155505868
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
CID 155504850
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
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
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
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-(3,5-dimethyl-4-phenylpiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 110602258
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-(5,5-dimethyl-2-phenylmorpholin-4-yl)-2-(4-ethoxyphenyl)ethanone
CID 110327324

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone (CID 155496543) is 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone is CCOc1ccc(CC(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone?
The InChIKey is CWXHMPIKCAOKIY-IRMYBRCSSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-28-18-10-8-16(9-11-18)12-21(27)24-13-20(26)23(15-24)19(14-25)22(23)17-6-4-3-5-7-17/h3-11,19-20,22,25-26H,2,12-15H2,1H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone has a molecular weight of 381.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]ethanone is sourced from PubChem (CID 155496543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).