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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

C116H141Cl2N23O11 — CID 158000677

About 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 158000677) has the molecular formula C116H141Cl2N23O11 and a molecular weight of 2104.46 g/mol. Its IUPAC name is 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
• PubChem CID: 158000677
• Molecular Formula: C116H141Cl2N23O11
• Molecular Weight: 2104.46 g/mol
• Exact Mass: 2102.06
• IUPAC Name: 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
• SMILES: CN1C(=O)C(c2cccc(-c3cccnc3)c2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccc(=O)[nH]c3)C2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccc[n+]([O-])c3)C2)N=C1N.COc1ncc(Cl)cc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1Cc1ccccn1
• InChI: InChI=1S/2C25H37N5O3.C24H28ClN5O3.C24H21ClN4O.C18H18N4O/c1-29-23(32)25(28-24(29)26,13-12-18-7-3-2-4-8-18)16-19-9-5-11-21(15-19)27-22(31)20-10-6-14-30(33)17-20;1-30-23(33)25(29-24(30)26,13-12-17-6-3-2-4-7-17)15-18-8-5-9-20(14-18)28-22(32)19-10-11-21(31)27-16-19;1-15(31)29-9-7-16(8-10-29)14-30-22(32)24(2,28-23(30)26)18-6-4-5-17(11-18)20-12-19(25)13-27-21(20)33-3;25-20-8-4-6-17(14-20)16-5-3-7-19(13-16)24(18-10-11-18)22(30)29(23(26)28-24)15-21-9-1-2-12-27-21;1-22-16(23)18(14-7-8-14,21-17(22)19)15-6-2-4-12(10-15)13-5-3-9-20-11-13/h6,10,14,17-19,21H,2-5,7-9,11-13,15-16H2,1H3,(H2,26,28)(H,27,31);10-11,16-18,20H,2-9,12-15H2,1H3,(H2,26,29)(H,27,31)(H,28,32);4-6,11-13,16H,7-10,14H2,1-3H3,(H2,26,28);1-9,12-14,18H,10-11,15H2,(H2,26,28);2-6,9-11,14H,7-8H2,1H3,(H2,19,21)/t19-,21+,25+;18-,20+,25+;;;/m00.../s1
• InChIKey: FDRQSPYLUOHGFX-CQMLEOBVSA-N
• XLogP: 15.37
• TPSA: 479.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2104.46
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?

The IUPAC name of 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 158000677) is 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

What is the SMILES notation for 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?

The canonical SMILES for 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is CN1C(=O)C(c2cccc(-c3cccnc3)c2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccc(=O)[nH]c3)C2)N=C1N.CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccc[n+]([O-])c3)C2)N=C1N.COc1ncc(Cl)cc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1Cc1ccccn1.

What is the InChIKey of 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?

The InChIKey is FDRQSPYLUOHGFX-CQMLEOBVSA-N. The full InChI is InChI=1S/2C25H37N5O3.C24H28ClN5O3.C24H21ClN4O.C18H18N4O/c1-29-23(32)25(28-24(29)26,13-12-18-7-3-2-4-8-18)16-19-9-5-11-21(15-19)27-22(31)20-10-6-14-30(33)17-20;1-30-23(33)25(29-24(30)26,13-12-17-6-3-2-4-7-17)15-18-8-5-9-20(14-18)28-22(32)19-10-11-21(31)27-16-19;1-15(31)29-9-7-16(8-10-29)14-30-22(32)24(2,28-23(30)26)18-6-4-5-17(11-18)20-12-19(25)13-27-21(20)33-3;25-20-8-4-6-17(14-20)16-5-3-7-19(13-16)24(18-10-11-18)22(30)29(23(26)28-24)15-21-9-1-2-12-27-21;1-22-16(23)18(14-7-8-14,21-17(22)19)15-6-2-4-12(10-15)13-5-3-9-20-11-13/h6,10,14,17-19,21H,2-5,7-9,11-13,15-16H2,1H3,(H2,26,28)(H,27,31);10-11,16-18,20H,2-9,12-15H2,1H3,(H2,26,29)(H,27,31)(H,28,32);4-6,11-13,16H,7-10,14H2,1-3H3,(H2,26,28);1-9,12-14,18H,10-11,15H2,(H2,26,28);2-6,9-11,14H,7-8H2,1H3,(H2,19,21)/t19-,21+,25+;18-,20+,25+;;;/m00.../s1.

What are the key properties of 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?

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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 2104.46 g/mol, XLogP of 15.37, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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-2-ylmethyl)imidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-oxidopyridin-1-ium-3-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide;2-amino-5-cyclopropyl-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 158000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).