2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

C100H117N17O10S — CID 159423705

About 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one

2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 159423705) has the molecular formula C100H117N17O10S and a molecular weight of 1749.21 g/mol. Its IUPAC name is 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• PubChem CID: 159423705
• Molecular Formula: C100H117N17O10S
• Molecular Weight: 1749.21 g/mol
• Exact Mass: 1747.89
• IUPAC Name: 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.CN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H31N5O2.C26H27N3O3.C25H29N5O2.C23H30N4O3S/c1-26(2)10-8-17(9-11-26)21-12-18(20-15-30(4)25(33)31(5)16-20)6-7-19(21)13-22(32)24-28-14-23(27-3)29-24;1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16;1-29-15-20(16-30(2)25(29)32)18-9-10-19(12-23(31)24-27-14-21(13-26)28-24)22(11-18)17-7-5-3-4-6-8-17;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/h6-8,12,14,20H,9-11,13,15-16H2,1-2,4-5H3,(H,28,29);1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32);7,9-11,14,20H,3-6,8,12,15-16H2,1-2H3,(H,27,28);7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25)
• InChIKey: LQBPXBFGLLQNHA-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 345.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.21
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The IUPAC name of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 159423705) is 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one.

What is the SMILES notation for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The canonical SMILES for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)NC(=O)C3)cc2C2=CCC(C)(C)CC2)[nH]1.CN1CC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)cc2C2=CCCCC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

The InChIKey is LQBPXBFGLLQNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.C26H27N3O3.C25H29N5O2.C23H30N4O3S/c1-26(2)10-8-17(9-11-26)21-12-18(20-15-30(4)25(33)31(5)16-20)6-7-19(21)13-22(32)24-28-14-23(27-3)29-24;1-4-20-15-27-25(28-20)22(30)12-18-6-5-17(19-13-23(31)29-24(32)14-19)11-21(18)16-7-9-26(2,3)10-8-16;1-29-15-20(16-30(2)25(29)32)18-9-10-19(12-23(31)24-27-14-21(13-26)28-24)22(11-18)17-7-5-3-4-6-8-17;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/h6-8,12,14,20H,9-11,13,15-16H2,1-2,4-5H3,(H,28,29);1,5-7,11,15,19H,8-10,12-14H2,2-3H3,(H,27,28)(H,29,31,32);7,9-11,14,20H,3-6,8,12,15-16H2,1-2H3,(H,27,28);7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25).

What are the key properties of 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one?

2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 1749.21 g/mol, XLogP of 16.43, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;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;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]piperidine-2,6-dione;5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 159423705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).