3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one

C20H28N2O4 — CID 138378909

IUPAC3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)cc1O
InChIInChI=1S/C20H28N2O4/c1-25-18-6-2-14(10-17(18)23)3-7-19(24)22-8-9-26-20(13-22)11-15-4-5-16(12-20)21-15/h2,6,10,15-16,21,23H,3-5,7-9,11-13H2,1H3/t15-,16+,20?
InChIKeyIXUCSMADMPDTGM-NYTJIUQPSA-N
MW360.45 g/mol
LogP1.85
Rot. Bonds4

About 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one

3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one (PubChem CID 138378909) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one
PubChem CID138378909
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)cc1O
InChIInChI=1S/C20H28N2O4/c1-25-18-6-2-14(10-17(18)23)3-7-19(24)22-8-9-26-20(13-22)11-15-4-5-16(12-20)21-15/h2,6,10,15-16,21,23H,3-5,7-9,11-13H2,1H3/t15-,16+,20?
InChIKeyIXUCSMADMPDTGM-NYTJIUQPSA-N
XLogP1.85
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-6-methoxyphenyl)-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]methanone
CID 138379399
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one?
The IUPAC name of 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one (CID 138378909) is 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one.
What is the SMILES notation for 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one?
The canonical SMILES for 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one is COc1ccc(CCC(=O)N2CCOC3(C[C@H]4CC[C@@H](C3)N4)C2)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one?
The InChIKey is IXUCSMADMPDTGM-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-25-18-6-2-14(10-17(18)23)3-7-19(24)22-8-9-26-20(13-22)11-15-4-5-16(12-20)21-15/h2,6,10,15-16,21,23H,3-5,7-9,11-13H2,1H3/t15-,16+,20?.
What are the key properties of 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one?
3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one has a molecular weight of 360.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methoxyphenyl)-1-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]propan-1-one is sourced from PubChem (CID 138378909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).