(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

C25H27NO5 — CID 67537140

IUPAC(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)/C(=C/c3cccc4c3OCO4)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27NO5/c1-28-21-10-9-16(13-23(21)31-20-6-2-3-7-20)19-12-18(25(27)26-14-19)11-17-5-4-8-22-24(17)30-15-29-22/h4-5,8-11,13,19-20H,2-3,6-7,12,14-15H2,1H3,(H,26,27)/b18-11+/t19-/m1/s1
InChIKeyKJJCSWCQNCLXRL-WAGPWIPHSA-N
MW421.49 g/mol
LogP4.43
Rot. Bonds5

About (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one

(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (PubChem CID 67537140) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
PubChem CID67537140
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)/C(=C/c3cccc4c3OCO4)C2)cc1OC1CCCC1
InChIInChI=1S/C25H27NO5/c1-28-21-10-9-16(13-23(21)31-20-6-2-3-7-20)19-12-18(25(27)26-14-19)11-17-5-4-8-22-24(17)30-15-29-22/h4-5,8-11,13,19-20H,2-3,6-7,12,14-15H2,1H3,(H,26,27)/b18-11+/t19-/m1/s1
InChIKeyKJJCSWCQNCLXRL-WAGPWIPHSA-N
XLogP4.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
CID 67536516
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
CID 67536494
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethylidene)piperidin-2-one
CID 67536226
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
(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-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
CID 67536991
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
CID 67535720
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)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one (CID 67537140) is (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is COc1ccc([C@H]2CNC(=O)/C(=C/c3cccc4c3OCO4)C2)cc1OC1CCCC1.
What is the InChIKey of (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
The InChIKey is KJJCSWCQNCLXRL-WAGPWIPHSA-N. The full InChI is InChI=1S/C25H27NO5/c1-28-21-10-9-16(13-23(21)31-20-6-2-3-7-20)19-12-18(25(27)26-14-19)11-17-5-4-8-22-24(17)30-15-29-22/h4-5,8-11,13,19-20H,2-3,6-7,12,14-15H2,1H3,(H,26,27)/b18-11+/t19-/m1/s1.
What are the key properties of (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one?
(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one has a molecular weight of 421.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 67537140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).