(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C27H35N3O5 — CID 90617374

IUPAC(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H35N3O5/c1-32-24-18-20(19-25(33-2)27(24)34-3)4-5-26(31)30-14-8-21(9-15-30)29-16-10-23(11-17-29)35-22-6-12-28-13-7-22/h4-7,12-13,18-19,21,23H,8-11,14-17H2,1-3H3/b5-4+
InChIKeyLHEQJRLDYLCSET-SNAWJCMRSA-N
MW481.59 g/mol
LogP3.65
Rot. Bonds8

About (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90617374) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90617374
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C27H35N3O5/c1-32-24-18-20(19-25(33-2)27(24)34-3)4-5-26(31)30-14-8-21(9-15-30)29-16-10-23(11-17-29)35-22-6-12-28-13-7-22/h4-7,12-13,18-19,21,23H,8-11,14-17H2,1-3H3/b5-4+
InChIKeyLHEQJRLDYLCSET-SNAWJCMRSA-N
XLogP3.65
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-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-chloro-2-methoxyphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617163
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90636130
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
cyclobutyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617078
cyclopentyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617330
2-(3-methylphenoxy)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617132
(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054485
2-(4-fluorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617113
cyclohexyl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617385

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90617374) is (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(N3CCC(Oc4ccncc4)CC3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LHEQJRLDYLCSET-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-32-24-18-20(19-25(33-2)27(24)34-3)4-5-26(31)30-14-8-21(9-15-30)29-16-10-23(11-17-29)35-22-6-12-28-13-7-22/h4-7,12-13,18-19,21,23H,8-11,14-17H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 481.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90617374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).