(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

C26H29N3O3 — CID 67067270

IUPAC(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/N2CCCCC2C(O)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H29N3O3/c1-19-17-29(18-27-19)22-12-11-21(16-25(22)32-2)24(30)13-15-28-14-7-6-10-23(28)26(31)20-8-4-3-5-9-20/h3-5,8-9,11-13,15-18,23,26,31H,6-7,10,14H2,1-2H3/b15-13+
InChIKeyUTBXPBAHFQOEBG-FYWRMAATSA-N
MW431.54 g/mol
LogP4.47
Rot. Bonds7

About (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 67067270) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID67067270
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/N2CCCCC2C(O)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H29N3O3/c1-19-17-29(18-27-19)22-12-11-21(16-25(22)32-2)24(30)13-15-28-14-7-6-10-23(28)26(31)20-8-4-3-5-9-20/h3-5,8-9,11-13,15-18,23,26,31H,6-7,10,14H2,1-2H3/b15-13+
InChIKeyUTBXPBAHFQOEBG-FYWRMAATSA-N
XLogP4.47
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 66961324
3-[4-(1H-indol-2-yl)piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 77211924
3-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]indol-2-yl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one
CID 77211930
1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(2-phenylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 175288119
1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 175288050
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835
3-methoxy-4-(4-methylimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)benzamide
CID 66790742
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
N-(3-hydroxypropyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(1-phenylethyl)cyclobutane-1-carboxamide
CID 70791561
dichloromethane;1-[1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]piperidin-2-one
CID 158230054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one (CID 67067270) is (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/N2CCCCC2C(O)c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is UTBXPBAHFQOEBG-FYWRMAATSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19-17-29(18-27-19)22-12-11-21(16-25(22)32-2)24(30)13-15-28-14-7-6-10-23(28)26(31)20-8-4-3-5-9-20/h3-5,8-9,11-13,15-18,23,26,31H,6-7,10,14H2,1-2H3/b15-13+.
What are the key properties of (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67067270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).