(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one

C26H31NO5 — CID 67536516

IUPAC(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1ccc(/C=C2\C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1OC
InChIInChI=1S/C26H31NO5/c1-29-22-10-8-17(13-24(22)31-3)12-19-14-20(16-27-26(19)28)18-9-11-23(30-2)25(15-18)32-21-6-4-5-7-21/h8-13,15,20-21H,4-7,14,16H2,1-3H3,(H,27,28)/b19-12+/t20-/m1/s1
InChIKeyOCNORCZFTGXRTO-QDDTUJKSSA-N
MW437.54 g/mol
LogP4.72
Rot. Bonds7

About (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one

(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one (PubChem CID 67536516) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
PubChem CID67536516
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1ccc(/C=C2\C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1OC
InChIInChI=1S/C26H31NO5/c1-29-22-10-8-17(13-24(22)31-3)12-19-14-20(16-27-26(19)28)18-9-11-23(30-2)25(15-18)32-21-6-4-5-7-21/h8-13,15,20-21H,4-7,14,16H2,1-3H3,(H,27,28)/b19-12+/t20-/m1/s1
InChIKeyOCNORCZFTGXRTO-QDDTUJKSSA-N
XLogP4.72
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-fluoro-4-methoxyphenyl)methylidene]piperidin-2-one
CID 67535668
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
CID 67536494
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
CID 67536991
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethylidene)piperidin-2-one
CID 67536226
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
CID 67535720
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2,3-difluorophenyl)methylidene]piperidin-2-one
CID 67537340
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one
CID 67537063
(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 67537140
5-(3-cyclohexyloxy-4-methoxyphenyl)-1,3-diazinan-2-one
CID 71173537
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856
3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine
CID 10467846

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one?
The IUPAC name of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one (CID 67536516) is (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one?
The canonical SMILES for (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one is COc1ccc(/C=C2\C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)cc1OC.
What is the InChIKey of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one?
The InChIKey is OCNORCZFTGXRTO-QDDTUJKSSA-N. The full InChI is InChI=1S/C26H31NO5/c1-29-22-10-8-17(13-24(22)31-3)12-19-14-20(16-27-26(19)28)18-9-11-23(30-2)25(15-18)32-21-6-4-5-7-21/h8-13,15,20-21H,4-7,14,16H2,1-3H3,(H,27,28)/b19-12+/t20-/m1/s1.
What are the key properties of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one?
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one has a molecular weight of 437.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 67536516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).