7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione

C27H33NO5 — CID 134917716

IUPAC7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione
SMILESO=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO5/c29-25(16-8-10-18-32-19-22-11-3-1-4-12-22)26(30)27(31)28-17-9-7-15-24(28)21-33-20-23-13-5-2-6-14-23/h1-6,11-14,24H,7-10,15-21H2/t24-/m0/s1
InChIKeyWDMMGUPSGLUMIF-DEOSSOPVSA-N
MW451.56 g/mol
LogP4.11
Rot. Bonds13

About 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione

7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione (PubChem CID 134917716) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione.

Molecular Properties

Compound Name7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione
PubChem CID134917716
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione
SMILESO=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H33NO5/c29-25(16-8-10-18-32-19-22-11-3-1-4-12-22)26(30)27(31)28-17-9-7-15-24(28)21-33-20-23-13-5-2-6-14-23/h1-6,11-14,24H,7-10,15-21H2/t24-/m0/s1
InChIKeyWDMMGUPSGLUMIF-DEOSSOPVSA-N
XLogP4.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
{1-[1-Benzyl-2-(3-morpholin-4-yl-propylcarbamoyl)-2-oxo-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 44353604
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
1,4-Bis(3-methyl-2-phenylmorpholin-4-yl)butane-1,4-dione
CID 2826596
Benzyl 2-benzyl-3-oxopiperidine-1-carboxylate
CID 23509685
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57322586
[(E)-2-methyl-3-phenylprop-2-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338115
(3-cyclohexyl-1-phenylpropyl) (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338316
Benzyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338390
1,3-diphenylpropyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338394

Frequently Asked Questions

What is the IUPAC name of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione?
The IUPAC name of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione (CID 134917716) is 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione.
What is the SMILES notation for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione?
The canonical SMILES for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione is O=C(CCCCOCc1ccccc1)C(=O)C(=O)N1CCCC[C@H]1COCc1ccccc1.
What is the InChIKey of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione?
The InChIKey is WDMMGUPSGLUMIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33NO5/c29-25(16-8-10-18-32-19-22-11-3-1-4-12-22)26(30)27(31)28-17-9-7-15-24(28)21-33-20-23-13-5-2-6-14-23/h1-6,11-14,24H,7-10,15-21H2/t24-/m0/s1.
What are the key properties of 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione?
7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione has a molecular weight of 451.56 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylmethoxy-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]heptane-1,2,3-trione is sourced from PubChem (CID 134917716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).