(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one

C24H26N2O4 — CID 58244934

IUPAC(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one
SMILESCOc1ccc(C2CCCN(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)C2)cc1
InChIInChI=1S/C24H26N2O4/c1-30-23-12-7-18(8-13-23)19-4-3-15-26(16-19)24(29)14-10-21-6-2-5-20(25-21)9-11-22(28)17-27/h2,5-14,19,27H,3-4,15-17H2,1H3/b11-9+,14-10+
InChIKeyGADPLPBCIJGIEW-LRGIMLIUSA-N
MW406.48 g/mol
LogP3.08
Rot. Bonds7

About (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one

(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one (PubChem CID 58244934) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one
PubChem CID58244934
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one
SMILESCOc1ccc(C2CCCN(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)C2)cc1
InChIInChI=1S/C24H26N2O4/c1-30-23-12-7-18(8-13-23)19-4-3-15-26(16-19)24(29)14-10-21-6-2-5-20(25-21)9-11-22(28)17-27/h2,5-14,19,27H,3-4,15-17H2,1H3/b11-9+,14-10+
InChIKeyGADPLPBCIJGIEW-LRGIMLIUSA-N
XLogP3.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.08
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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Launch Full Analysis

Related Compounds

(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44554331
(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244896
N-hydroxy-3-[6-[3-(3-naphthalen-2-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067653
(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244956
N-hydroxy-3-[6-[3-oxo-3-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067881
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
N-hydroxy-3-[6-[3-[3-(3-methylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067604
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-(3-phenylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553807
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
N-hydroxy-3-[6-[3-(3-naphthalen-1-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 75067607
(E)-1-[(3R)-3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 42532181
(E)-N-hydroxy-3-[6-[(E)-3-(3-naphthalen-1-ylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44553479

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one (CID 58244934) is (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one is COc1ccc(C2CCCN(C(=O)/C=C/c3cccc(/C=C/C(=O)CO)n3)C2)cc1.
What is the InChIKey of (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one?
The InChIKey is GADPLPBCIJGIEW-LRGIMLIUSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-30-23-12-7-18(8-13-23)19-4-3-15-26(16-19)24(29)14-10-21-6-2-5-20(25-21)9-11-22(28)17-27/h2,5-14,19,27H,3-4,15-17H2,1H3/b11-9+,14-10+.
What are the key properties of (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one?
(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one has a molecular weight of 406.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 58244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).