5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

C126H157N21O12S — CID 158956322

About 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 158956322) has the molecular formula C126H157N21O12S and a molecular weight of 2189.84 g/mol. Its IUPAC name is 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• PubChem CID: 158956322
• Molecular Formula: C126H157N21O12S
• Molecular Weight: 2189.84 g/mol
• Exact Mass: 2188.20
• IUPAC Name: 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• SMILES: Cc1c[nH]c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cn(C)c(C(=O)Cc2cc(CO)c(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCC2)[nH]1
• InChI: InChI=1S/C28H35N5O3.C26H33N3O2.C25H32N4O2.C24H27N5O2.C23H30N4O3S/c1-28(2)9-7-18(8-10-28)22-13-23(21-14-32(5)27(36)33(6)15-21)20(17-34)11-19(22)12-24(35)26-30-25(29-3)16-31(26)4;1-18-12-24(27-15-18)25(30)14-21-11-10-20(22-16-28(2)26(31)29(3)17-22)13-23(21)19-8-6-4-5-7-9-19;1-17-14-26-24(27-17)23(30)13-20-11-10-19(21-15-28(2)25(31)29(3)16-21)12-22(20)18-8-6-4-5-7-9-18;1-25-22-13-26-23(27-22)21(30)12-18-10-9-17(11-20(18)16-7-5-4-6-8-16)19-14-28(2)24(31)29(3)15-19;1-16-13-24-23(25-16)22(28)12-19-10-9-18(11-21(19)17-7-5-4-6-8-17)20-14-26(2)31(29,30)27(3)15-20/h7,11,13,16,21,34H,8-10,12,14-15,17H2,1-2,4-6H3;8,10-13,15,22,27H,4-7,9,14,16-17H2,1-3H3;8,10-12,14,21H,4-7,9,13,15-16H2,1-3H3,(H,26,27);7,9-11,13,19H,4-6,8,12,14-15H2,2-3H3,(H,26,27);7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25)
• InChIKey: JMAWXAWBXFEJIM-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 368.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.84
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The IUPAC name of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 158956322) is 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

What is the SMILES notation for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The canonical SMILES for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is Cc1c[nH]c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cn(C)c(C(=O)Cc2cc(CO)c(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)n1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.

What is the InChIKey of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The InChIKey is JMAWXAWBXFEJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C26H33N3O2.C25H32N4O2.C24H27N5O2.C23H30N4O3S/c1-28(2)9-7-18(8-10-28)22-13-23(21-14-32(5)27(36)33(6)15-21)20(17-34)11-19(22)12-24(35)26-30-25(29-3)16-31(26)4;1-18-12-24(27-15-18)25(30)14-21-11-10-20(22-16-28(2)26(31)29(3)17-22)13-23(21)19-8-6-4-5-7-9-19;1-17-14-26-24(27-17)23(30)13-20-11-10-19(21-15-28(2)25(31)29(3)16-21)12-22(20)18-8-6-4-5-7-9-18;1-25-22-13-26-23(27-22)21(30)12-18-10-9-17(11-20(18)16-7-5-4-6-8-16)19-14-28(2)24(31)29(3)15-19;1-16-13-24-23(25-16)22(28)12-19-10-9-18(11-21(19)17-7-5-4-6-8-17)20-14-26(2)31(29,30)27(3)15-20/h7,11,13,16,21,34H,8-10,12,14-15,17H2,1-2,4-6H3;8,10-13,15,22,27H,4-7,9,14,16-17H2,1-3H3;8,10-12,14,21H,4-7,9,13,15-16H2,1-3H3,(H,26,27);7,9-11,13,19H,4-6,8,12,14-15H2,2-3H3,(H,26,27);7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25).

What are the key properties of 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 2189.84 g/mol, XLogP of 22.04, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[3-(cyclohepten-1-yl)-4-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;2-[2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one;5-[5-(4,4-dimethylcyclohexen-1-yl)-2-(hydroxymethyl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 158956322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).