(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one

C27H29N3O3 — CID 67535720

IUPAC(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)/C(=C/c3ccc(-n4ccnc4)cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C27H29N3O3/c1-32-25-11-8-20(16-26(25)33-24-4-2-3-5-24)22-15-21(27(31)29-17-22)14-19-6-9-23(10-7-19)30-13-12-28-18-30/h6-14,16,18,22,24H,2-5,15,17H2,1H3,(H,29,31)/b21-14+/t22-/m1/s1
InChIKeyINLADQWTKLXZFI-QJUACMODSA-N
MW443.55 g/mol
LogP4.89
Rot. Bonds6

About (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one

(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one (PubChem CID 67535720) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
PubChem CID67535720
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)/C(=C/c3ccc(-n4ccnc4)cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C27H29N3O3/c1-32-25-11-8-20(16-26(25)33-24-4-2-3-5-24)22-15-21(27(31)29-17-22)14-19-6-9-23(10-7-19)30-13-12-28-18-30/h6-14,16,18,22,24H,2-5,15,17H2,1H3,(H,29,31)/b21-14+/t22-/m1/s1
InChIKeyINLADQWTKLXZFI-QJUACMODSA-N
XLogP4.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]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

(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
CID 67536494
(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-[(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
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethyl)piperidin-2-one
CID 67536530
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one?
The IUPAC name of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one (CID 67535720) is (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one?
The canonical SMILES for (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one is COc1ccc([C@H]2CNC(=O)/C(=C/c3ccc(-n4ccnc4)cc3)C2)cc1OC1CCCC1.
What is the InChIKey of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one?
The InChIKey is INLADQWTKLXZFI-QJUACMODSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-25-11-8-20(16-26(25)33-24-4-2-3-5-24)22-15-21(27(31)29-17-22)14-19-6-9-23(10-7-19)30-13-12-28-18-30/h6-14,16,18,22,24H,2-5,15,17H2,1H3,(H,29,31)/b21-14+/t22-/m1/s1.
What are the key properties of (3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one?
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one has a molecular weight of 443.55 g/mol, XLogP of 4.89, 6 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-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 67535720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).