[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate

C26H37NO5 — CID 162832272

IUPAC[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C26H37NO5/c1-3-19-5-4-6-21(25(31-18(2)28)17-22(29)9-7-19)15-20-8-10-24(30)26(16-20)32-23-11-13-27-14-12-23/h8,10,16,19,21-23,25,27,29-30H,3,6-7,9,11-15,17H2,1-2H3/t19-,21-,22+,25+/m1/s1
InChIKeyXCPKFKHVDNFXLX-NCAYHCJHSA-N
MW443.58 g/mol
LogP3.58
Rot. Bonds6

About [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate

[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate (PubChem CID 162832272) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
PubChem CID162832272
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C26H37NO5/c1-3-19-5-4-6-21(25(31-18(2)28)17-22(29)9-7-19)15-20-8-10-24(30)26(16-20)32-23-11-13-27-14-12-23/h8,10,16,19,21-23,25,27,29-30H,3,6-7,9,11-15,17H2,1-2H3/t19-,21-,22+,25+/m1/s1
InChIKeyXCPKFKHVDNFXLX-NCAYHCJHSA-N
XLogP3.58
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
CID 162829289
[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
CID 162837815
[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
CID 163060772
[(1S,2S,6R,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162938886
[(5R,6S,9S,11S,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093435
[(5R,6R,9S,11R,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093434
[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 163097967
[(1S,2S,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-[(2S,4R)-2-(methylaminomethyl)piperidin-4-yl]oxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162826739
2-ethoxy-4-[(2-hydroxycyclohexyl)methyl]phenol
CID 82185867
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 163073991
4-(2-methoxy-4-propylphenoxy)piperidine;hydrochloride
CID 56831182

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate (CID 162832272) is [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate is CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC3CCNCC3)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate?
The InChIKey is XCPKFKHVDNFXLX-NCAYHCJHSA-N. The full InChI is InChI=1S/C26H37NO5/c1-3-19-5-4-6-21(25(31-18(2)28)17-22(29)9-7-19)15-20-8-10-24(30)26(16-20)32-23-11-13-27-14-12-23/h8,10,16,19,21-23,25,27,29-30H,3,6-7,9,11-15,17H2,1-2H3/t19-,21-,22+,25+/m1/s1.
What are the key properties of [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate?
[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate has a molecular weight of 443.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 162832272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).