7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one

C27H33NO3 — CID 134872536

IUPAC7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one
SMILESO=C(C#CCCCCOCc1ccccc1)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO3/c29-27(18-9-1-2-12-20-30-21-24-13-5-3-6-14-24)28-19-11-10-17-26(28)23-31-22-25-15-7-4-8-16-25/h3-8,13-16,26H,1-2,10-12,17,19-23H2/t26-/m0/s1
InChIKeyWSNOWXMUBCHKMO-SANMLTNESA-N
MW419.57 g/mol
LogP4.97
Rot. Bonds10

About 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one

7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one (PubChem CID 134872536) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one.

Molecular Properties

Compound Name7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one
PubChem CID134872536
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one
SMILESO=C(C#CCCCCOCc1ccccc1)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO3/c29-27(18-9-1-2-12-20-30-21-24-13-5-3-6-14-24)28-19-11-10-17-26(28)23-31-22-25-15-7-4-8-16-25/h3-8,13-16,26H,1-2,10-12,17,19-23H2/t26-/m0/s1
InChIKeyWSNOWXMUBCHKMO-SANMLTNESA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10670209
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1,4-Bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione
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benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
Morpholine, 4-(6-(diphenylmethoxy)hexyl)-, hydrochloride
CID 3047891
2-(Benzyloxy)-1-{3-[(1-methylpiperidin-4-YL)(2-methylpropyl)amino]azetidin-1-YL}ethan-1-one
CID 124074333
2,2-Dimethyl-1-(2-phenylmorpholino)propan-1-one
CID 16894672
(5S)-3,4,5,6-Tetrahydro-5-phenyl-N-(benzyloxycarbonyl)-4(H)-1,4-oxazin-2-one
CID 10064027
Cyclohexyl(2-phenylmorpholino)methanone
CID 16894670
3-Methylidene-1-(2-phenylmethoxyethyl)piperidin-2-one
CID 10847959
4-Formyl-3-methyl-2-phenyl-morpholine
CID 71322065
Benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 12965385

Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one?
The IUPAC name of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one (CID 134872536) is 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one.
What is the SMILES notation for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one?
The canonical SMILES for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one is O=C(C#CCCCCOCc1ccccc1)N1CCCC[C@H]1COCc1ccccc1.
What is the InChIKey of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one?
The InChIKey is WSNOWXMUBCHKMO-SANMLTNESA-N. The full InChI is InChI=1S/C27H33NO3/c29-27(18-9-1-2-12-20-30-21-24-13-5-3-6-14-24)28-19-11-10-17-26(28)23-31-22-25-15-7-4-8-16-25/h3-8,13-16,26H,1-2,10-12,17,19-23H2/t26-/m0/s1.
What are the key properties of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one?
7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one has a molecular weight of 419.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]hept-2-yn-1-one is sourced from PubChem (CID 134872536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).