methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate

C21H23N3O5 — CID 166279815

IUPACmethyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(OC)c(O)c3)CC2)cn1
InChIInChI=1S/C21H23N3O5/c1-28-19-7-5-16(13-18(19)25)23-9-11-24(12-10-23)20(26)8-4-15-3-6-17(22-14-15)21(27)29-2/h3-8,13-14,25H,9-12H2,1-2H3/b8-4+
InChIKeyDKIMTORDFBKTQB-XBXARRHUSA-N
MW397.43 g/mol
LogP1.94
Rot. Bonds5

About methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate

methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate (PubChem CID 166279815) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate
PubChem CID166279815
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(OC)c(O)c3)CC2)cn1
InChIInChI=1S/C21H23N3O5/c1-28-19-7-5-16(13-18(19)25)23-9-11-24(12-10-23)20(26)8-4-15-3-6-17(22-14-15)21(27)29-2/h3-8,13-14,25H,9-12H2,1-2H3/b8-4+
InChIKeyDKIMTORDFBKTQB-XBXARRHUSA-N
XLogP1.94
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate (CID 166279815) is methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate is COC(=O)c1ccc(/C=C/C(=O)N2CCN(c3ccc(OC)c(O)c3)CC2)cn1.
What is the InChIKey of methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The InChIKey is DKIMTORDFBKTQB-XBXARRHUSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-28-19-7-5-16(13-18(19)25)23-9-11-24(12-10-23)20(26)8-4-15-3-6-17(22-14-15)21(27)29-2/h3-8,13-14,25H,9-12H2,1-2H3/b8-4+.
What are the key properties of methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 166279815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).