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

C99H118N18O10S — CID 159044934

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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 159044934) has the molecular formula C99H118N18O10S and a molecular weight of 1752.22 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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• PubChem CID: 159044934
• Molecular Formula: C99H118N18O10S
• Molecular Weight: 1752.22 g/mol
• Exact Mass: 1750.90
• 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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• SMILES: Cc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]c1cn(C)c(C(=O)Cc2ccc(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/C27H33N5O2.C25H32N4O2.C24H27N5O2.C23H26N4O4S/c1-27(2)11-9-18(10-12-27)22-13-19(21-15-31(5)26(34)32(6)16-21)7-8-20(22)14-23(33)25-29-24(28-3)17-30(25)4;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;1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15/h7-9,13,17,21H,10-12,14-16H2,1-2,4-6H3;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);5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2
• InChIKey: JWNMOWZGSDJFEH-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 317.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.22
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 159044934) 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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is Cc1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Cc2cc(CO)c(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]c1cn(C)c(C(=O)Cc2ccc(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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The InChIKey is JWNMOWZGSDJFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.C25H32N4O2.C24H27N5O2.C23H26N4O4S/c1-27(2)11-9-18(10-12-27)22-13-19(21-15-31(5)26(34)32(6)16-21)7-8-20(22)14-23(33)25-29-24(28-3)17-30(25)4;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;1-24-23-8-7-21(27-23)22(29)10-16-9-17(14-28)20(18-12-25-32(30,31)26-13-18)11-19(16)15-5-3-2-4-6-15/h7-9,13,17,21H,10-12,14-16H2,1-2,4-6H3;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);5,8-9,11,18,25-26,28H,2-4,6-7,10,12-14H2.

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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 1752.22 g/mol, XLogP of 16.44, 21 rotatable bonds, 5 hydrogen bond donors, and 15 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;2-[2-(cyclohexen-1-yl)-4-(1,1-dioxo-1,2,6-thiadiazinan-4-yl)-5-(hydroxymethyl)phenyl]-1-(5-isocyano-3H-pyrrol-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-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(4-isocyano-1-methylimidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 159044934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).