5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one

C26H30N6O3 — CID 143667509

IUPAC5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
SMILESO=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1c1ccc(O)cc1)N1CCC2=C(C=CCC2)C1
InChIInChI=1S/C26H30N6O3/c33-22-8-6-20(7-9-22)24-25(29-26(35)32(24)13-3-12-30-15-11-27-18-30)28-16-23(34)31-14-10-19-4-1-2-5-21(19)17-31/h2,5-9,11,15,18,24,33H,1,3-4,10,12-14,16-17H2,(H,28,29,35)
InChIKeyNAFQXOZOMIVELW-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.02
Rot. Bonds7

About 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one

5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one (PubChem CID 143667509) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
PubChem CID143667509
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
SMILESO=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1c1ccc(O)cc1)N1CCC2=C(C=CCC2)C1
InChIInChI=1S/C26H30N6O3/c33-22-8-6-20(7-9-22)24-25(29-26(35)32(24)13-3-12-30-15-11-27-18-30)28-16-23(34)31-14-10-19-4-1-2-5-21(19)17-31/h2,5-9,11,15,18,24,33H,1,3-4,10,12-14,16-17H2,(H,28,29,35)
InChIKeyNAFQXOZOMIVELW-UHFFFAOYSA-N
XLogP3.02
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one
CID 143667510
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imino-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135922898
5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(pyridin-3-ylmethylimino)imidazolidin-2-one
CID 135922964
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
3-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 143667371
1-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-2-carboxylic acid
CID 62873840
4-butylimino-5-(2,3-difluorophenyl)-1-(3-imidazol-1-ylpropyl)imidazolidin-2-one
CID 135871078
5-(4-chloro-3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(2-thiophen-2-ylethylimino)imidazolidin-2-one
CID 135871082
5-(3,4-dihydro-2H-pyran-2-yl)-1-(3-imidazol-1-ylpropyl)-4-methyliminoimidazolidin-2-one
CID 135871050
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 35042084
(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
CID 167190830
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41003692

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The IUPAC name of 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one (CID 143667509) is 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one.
What is the SMILES notation for 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The canonical SMILES for 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one is O=C(C/N=C1\NC(=O)N(CCCn2ccnc2)C1c1ccc(O)cc1)N1CCC2=C(C=CCC2)C1.
What is the InChIKey of 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
The InChIKey is NAFQXOZOMIVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c33-22-8-6-20(7-9-22)24-25(29-26(35)32(24)13-3-12-30-15-11-27-18-30)28-16-23(34)31-14-10-19-4-1-2-5-21(19)17-31/h2,5-9,11,15,18,24,33H,1,3-4,10,12-14,16-17H2,(H,28,29,35).
What are the key properties of 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one?
5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)-4-[2-oxo-2-(3,4,5,6-tetrahydro-1H-isoquinolin-2-yl)ethyl]iminoimidazolidin-2-one is sourced from PubChem (CID 143667509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).