(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol

C25H40N2O2 — CID 165424125

IUPAC(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@@]12CCCN(Cc1cccc(OCCCCN3CCCCC3)c1)C2
InChIInChI=1S/C25H40N2O2/c28-24-11-7-12-25(24)13-8-17-27(21-25)20-22-9-6-10-23(19-22)29-18-5-4-16-26-14-2-1-3-15-26/h6,9-10,19,24,28H,1-5,7-8,11-18,20-21H2/t24-,25+/m1/s1
InChIKeyPHJWYFXLMYQAOQ-RPBOFIJWSA-N
MW400.61 g/mol
LogP4.46
Rot. Bonds8

About (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol

(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol (PubChem CID 165424125) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
PubChem CID165424125
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
SMILESO[C@@H]1CCC[C@@]12CCCN(Cc1cccc(OCCCCN3CCCCC3)c1)C2
InChIInChI=1S/C25H40N2O2/c28-24-11-7-12-25(24)13-8-17-27(21-25)20-22-9-6-10-23(19-22)29-18-5-4-16-26-14-2-1-3-15-26/h6,9-10,19,24,28H,1-5,7-8,11-18,20-21H2/t24-,25+/m1/s1
InChIKeyPHJWYFXLMYQAOQ-RPBOFIJWSA-N
XLogP4.46
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
CID 135098288
(4R,5R)-7-(4-phenylbutyl)-7-azaspiro[4.5]decan-4-ol
CID 135120621
[(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
formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 154918583
(4R,5S)-7-[(4-chlorophenyl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 135097855
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
(6S,11S)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164690797
(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
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The IUPAC name of (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol (CID 165424125) is (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The canonical SMILES for (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol is O[C@@H]1CCC[C@@]12CCCN(Cc1cccc(OCCCCN3CCCCC3)c1)C2.
What is the InChIKey of (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
The InChIKey is PHJWYFXLMYQAOQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H40N2O2/c28-24-11-7-12-25(24)13-8-17-27(21-25)20-22-9-6-10-23(19-22)29-18-5-4-16-26-14-2-1-3-15-26/h6,9-10,19,24,28H,1-5,7-8,11-18,20-21H2/t24-,25+/m1/s1.
What are the key properties of (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol?
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol has a molecular weight of 400.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 165424125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).