(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine

C23H35NO3 — CID 68990421

IUPAC(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine
SMILESCOCCCC[C@H](c1cccc2c1OC1(CCCCC1)O2)[C@H]1CCCNC1
InChIInChI=1S/C23H35NO3/c1-25-16-6-3-10-19(18-9-8-15-24-17-18)20-11-7-12-21-22(20)27-23(26-21)13-4-2-5-14-23/h7,11-12,18-19,24H,2-6,8-10,13-17H2,1H3/t18-,19-/m0/s1
InChIKeyZWGYFGZVYCUWJF-OALUTQOASA-N
MW373.54 g/mol
LogP5.02
Rot. Bonds7

About (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine

(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine (PubChem CID 68990421) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine.

Molecular Properties

Compound Name(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine
PubChem CID68990421
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine
SMILESCOCCCC[C@H](c1cccc2c1OC1(CCCCC1)O2)[C@H]1CCCNC1
InChIInChI=1S/C23H35NO3/c1-25-16-6-3-10-19(18-9-8-15-24-17-18)20-11-7-12-21-22(20)27-23(26-21)13-4-2-5-14-23/h7,11-12,18-19,24H,2-6,8-10,13-17H2,1H3/t18-,19-/m0/s1
InChIKeyZWGYFGZVYCUWJF-OALUTQOASA-N
XLogP5.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.02
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

[7-[(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]pentyl]-1-benzofuran-2-yl]-trimethylsilane
CID 68850037
3-[1-[2-methyl-3-(1-methylcyclohexyl)oxyphenyl]heptyl]piperidine
CID 143558334
3-[(R)-3-methoxypropoxy-(2-prop-2-enylphenyl)methyl]piperidine
CID 67191204
3-[(R)-3-methoxypropoxy-(2-phenylphenyl)methyl]piperidine
CID 67193405
3-[1-(1,3-benzodioxol-4-yl)propyl]pyrrolidine
CID 83911767
N-(3-methoxypropyl)-N-methyl-3-piperidin-3-ylbutan-1-amine
CID 81045951
(3R)-3-[(R)-2-cyclopropylethoxy(phenyl)methyl]piperidine;(2S)-2-[(1S)-5-methoxy-1-phenylpentyl]morpholine;(1S)-4-methoxy-1-phenyl-1-[(3R)-piperidin-3-yl]butan-1-ol
CID 157458610
3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol
CID 69470017
3-fluoro-N-methyl-N-(3-piperidin-3-ylbutyl)aniline
CID 81045794
N-(2-methoxyethyl)-N-(3-phenylpropyl)-3-piperidin-3-ylbutanamide
CID 119756066
3-[1-(2-fluorophenyl)propyl]piperidine;sulfuryl dichloride
CID 174919101
2-(2-methylphenyl)-2-piperidin-3-ylacetaldehyde
CID 105471536

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine?
The IUPAC name of (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine (CID 68990421) is (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine.
What is the SMILES notation for (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine?
The canonical SMILES for (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine is COCCCC[C@H](c1cccc2c1OC1(CCCCC1)O2)[C@H]1CCCNC1.
What is the InChIKey of (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine?
The InChIKey is ZWGYFGZVYCUWJF-OALUTQOASA-N. The full InChI is InChI=1S/C23H35NO3/c1-25-16-6-3-10-19(18-9-8-15-24-17-18)20-11-7-12-21-22(20)27-23(26-21)13-4-2-5-14-23/h7,11-12,18-19,24H,2-6,8-10,13-17H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine?
(3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine has a molecular weight of 373.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-5-methoxy-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-ylpentyl]piperidine is sourced from PubChem (CID 68990421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).