3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one

C64H65Cl2N13O7 — CID 159984966

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(Cl)n3)c2)N=C1N.COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCO
InChIInChI=1S/C24H29N5O4.C20H16ClN5O.C20H20ClN3O2/c1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;1-26-18(27)20(25-19(26)22,14-7-3-2-4-8-14)15-9-5-6-13(10-15)16-11-23-12-17(21)24-16;21-17-6-2-4-14(12-17)13-3-1-5-16(11-13)20(15-7-8-15)18(26)24(9-10-25)19(22)23-20/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);2-12H,1H3,(H2,22,25);1-6,11-12,15,25H,7-10H2,(H2,22,23)
InChIKeyOGFIXFJPEYHWGS-UHFFFAOYSA-N
MW1199.21 g/mol
LogP7.22
Rot. Bonds13

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one (PubChem CID 159984966) has the molecular formula C64H65Cl2N13O7 and a molecular weight of 1199.21 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one
PubChem CID159984966
Molecular FormulaC64H65Cl2N13O7
Molecular Weight1199.21 g/mol
Exact Mass1197.45
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(Cl)n3)c2)N=C1N.COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCO
InChIInChI=1S/C24H29N5O4.C20H16ClN5O.C20H20ClN3O2/c1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;1-26-18(27)20(25-19(26)22,14-7-3-2-4-8-14)15-9-5-6-13(10-15)16-11-23-12-17(21)24-16;21-17-6-2-4-14(12-17)13-3-1-5-16(11-13)20(15-7-8-15)18(26)24(9-10-25)19(22)23-20/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);2-12H,1H3,(H2,22,25);1-6,11-12,15,25H,7-10H2,(H2,22,23)
InChIKeyOGFIXFJPEYHWGS-UHFFFAOYSA-N
XLogP7.22
TPSA278.56 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.21
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one with MolForge

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Related Compounds

(6S)-2-amino-6-[3-(3-chlorophenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-phenylethyl)urea;2-amino-5-[3-(5-cyclopropyl-3-pyridinyl)phenyl]-3-methyl-5-phenylimidazol-4-one;2-amino-5,5-diphenyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]imidazol-4-one;(6S)-2-amino-6-[2-(3-methoxyphenyl)-4-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 157428429
3-[(1-Acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-chloro-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;diiodomethane;iodomethane
CID 157676054
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-methoxyphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-methoxyethyl)imidazol-4-one;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3S)-3-(pyridin-3-ylamino)cyclohexyl]methyl]imidazol-4-one
CID 158052034
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-5-methylpyridine-3-carboxamide
CID 158550589
3-[(1-Acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;molecular chlorine;hydrochloride
CID 158620807
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-ethoxyethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]benzamide;2-amino-5,5-diphenyl-3-[[(3S)-1-(2-phenylacetyl)piperidin-3-yl]methyl]imidazol-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-(2-phenylacetyl)piperidin-3-yl]methyl]imidazol-4-one
CID 158710219
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(4-hydroxybutyl)imidazol-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-(2-phenylacetyl)piperidin-3-yl]methyl]imidazol-4-one
CID 160504337
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(pyridin-3-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide
CID 162131838
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3-methoxyphenyl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(5-bromo-3-pyridinyl)phenyl]-5-cyclobutyl-3-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(1-hydroxypropan-2-yl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-methoxyethyl)imidazol-4-one;(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3S)-3-(pyridin-3-ylamino)cyclohexyl]methyl]imidazol-4-one
CID 162148457

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one (CID 159984966) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one is CN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(Cl)n3)c2)N=C1N.COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCO.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one?
The InChIKey is OGFIXFJPEYHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4.C20H16ClN5O.C20H20ClN3O2/c1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;1-26-18(27)20(25-19(26)22,14-7-3-2-4-8-14)15-9-5-6-13(10-15)16-11-23-12-17(21)24-16;21-17-6-2-4-14(12-17)13-3-1-5-16(11-13)20(15-7-8-15)18(26)24(9-10-25)19(22)23-20/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);2-12H,1H3,(H2,22,25);1-6,11-12,15,25H,7-10H2,(H2,22,23).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one has a molecular weight of 1199.21 g/mol, XLogP of 7.22, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one is sourced from PubChem (CID 159984966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).