[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C25H38N2O3 — CID 155495192

IUPAC[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESOC[C@H]1[C@H]2CN(Cc3cccc(OCCCCN4CCCCC4)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C25H38N2O3/c28-18-22-23-17-27(19-25(23)10-9-24(22)30-25)16-20-7-6-8-21(15-20)29-14-5-4-13-26-11-2-1-3-12-26/h6-8,15,22-24,28H,1-5,9-14,16-19H2/t22-,23+,24+,25+/m0/s1
InChIKeyHUNRLMQRUWYGEA-ZYQDXHPFSA-N
MW414.59 g/mol
LogP3.30
Rot. Bonds9

About [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155495192) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155495192
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESOC[C@H]1[C@H]2CN(Cc3cccc(OCCCCN4CCCCC4)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C25H38N2O3/c28-18-22-23-17-27(19-25(23)10-9-24(22)30-25)16-20-7-6-8-21(15-20)29-14-5-4-13-26-11-2-1-3-12-26/h6-8,15,22-24,28H,1-5,9-14,16-19H2/t22-,23+,24+,25+/m0/s1
InChIKeyHUNRLMQRUWYGEA-ZYQDXHPFSA-N
XLogP3.30
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol with MolForge

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Related Compounds

formic acid;[(1S,5S,6R,7R)-3-[2-(3-propan-2-yloxyphenoxy)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155940503
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
[(1S,5S,6R,7R)-3-[(1-methylindol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155910935
[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137337059
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
[1-[4-(3-ethylphenoxy)butyl]piperidin-4-yl]methanol
CID 142203164
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155500284
(5S,6S)-8-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156656
(3S,8aS)-3-methyl-2-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 139598624
6-[[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]naphthalen-2-ol
CID 154817847

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155495192) is [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is OC[C@H]1[C@H]2CN(Cc3cccc(OCCCCN4CCCCC4)c3)C[C@]23CC[C@H]1O3.
What is the InChIKey of [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is HUNRLMQRUWYGEA-ZYQDXHPFSA-N. The full InChI is InChI=1S/C25H38N2O3/c28-18-22-23-17-27(19-25(23)10-9-24(22)30-25)16-20-7-6-8-21(15-20)29-14-5-4-13-26-11-2-1-3-12-26/h6-8,15,22-24,28H,1-5,9-14,16-19H2/t22-,23+,24+,25+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 414.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155495192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).