(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one

C23H26N2O3 — CID 67536494

IUPAC(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C(=Cc3ccncc3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H26N2O3/c1-27-21-7-6-17(14-22(21)28-20-4-2-3-5-20)19-13-18(23(26)25-15-19)12-16-8-10-24-11-9-16/h6-12,14,19-20H,2-5,13,15H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyAXNKJQIPYSTSCG-LJQANCHMSA-N
MW378.47 g/mol
LogP4.10
Rot. Bonds5

About (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one

(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one (PubChem CID 67536494) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
PubChem CID67536494
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C(=Cc3ccncc3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H26N2O3/c1-27-21-7-6-17(14-22(21)28-20-4-2-3-5-20)19-13-18(23(26)25-15-19)12-16-8-10-24-11-9-16/h6-12,14,19-20H,2-5,13,15H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyAXNKJQIPYSTSCG-LJQANCHMSA-N
XLogP4.10
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
CID 67536516
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
(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
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 (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one?
The IUPAC name of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one (CID 67536494) is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one.
What is the SMILES notation for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one?
The canonical SMILES for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one is COc1ccc([C@H]2CNC(=O)C(=Cc3ccncc3)C2)cc1OC1CCCC1.
What is the InChIKey of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one?
The InChIKey is AXNKJQIPYSTSCG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-27-21-7-6-17(14-22(21)28-20-4-2-3-5-20)19-13-18(23(26)25-15-19)12-16-8-10-24-11-9-16/h6-12,14,19-20H,2-5,13,15H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one?
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one has a molecular weight of 378.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one is sourced from PubChem (CID 67536494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).