4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide

C95H100N16O11S — CID 159683084

About 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide

4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide (PubChem CID 159683084) has the molecular formula C95H100N16O11S and a molecular weight of 1674.01 g/mol. Its IUPAC name is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide.

Molecular Properties

• Compound Name: 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide
• PubChem CID: 159683084
• Molecular Formula: C95H100N16O11S
• Molecular Weight: 1674.01 g/mol
• Exact Mass: 1672.75
• IUPAC Name: 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.O=S=O.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(CC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1
• InChI: InChI=1S/C25H25N3O3.C24H24N6O.C24H27N5O.C22H24N2O4.O2S/c1-3-20-15-26-25(27-20)22(29)12-18-10-9-17(11-21(18)16-7-5-4-6-8-16)19-13-23(30)28(2)24(31)14-19;1-25-23-11-10-21(29-23)22(31)13-18-9-8-17(12-20(18)16-6-4-3-5-7-16)19-14-27-24(28-15-19)30-26-2;1-25-23-11-10-21(29-23)22(30)13-18-9-8-17(19-14-27-24(26-2)28-15-19)12-20(18)16-6-4-3-5-7-16;1-14-11-23-21(24-14)20(25)10-17-8-7-16(18-12-27-22(26)28-13-18)9-19(17)15-5-3-2-4-6-15;1-3-2/h1,7,9-11,15,19H,4-6,8,12-14H2,2H3,(H,26,27);6,8-9,11-12,19H,3-5,7,10,13-15H2,(H2,27,28,30);6,8-9,11-12,19H,3-5,7,10,13-15H2,2H3,(H2,26,27,28);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24)
• InChIKey: MVLFWAXEQGDDJJ-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 343.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.01
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide?

The IUPAC name of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide (CID 159683084) is 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide.

What is the SMILES notation for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide?

The canonical SMILES for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide is C#Cc1cnc(C(=O)Cc2ccc(C3CC(=O)N(C)C(=O)C3)cc2C2=CCCCC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3COC(=O)OC3)cc2C2=CCCCC2)[nH]1.O=S=O.[C-]#[N+]C1=CCC(C(=O)Cc2ccc(C3CNC(=NC)NC3)cc2C2=CCCCC2)=N1.[C-]#[N+]NC1=NCC(c2ccc(CC(=O)C3=NC([N+]#[C-])=CC3)c(C3=CCCCC3)c2)CN1.

What is the InChIKey of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide?

The InChIKey is MVLFWAXEQGDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C24H24N6O.C24H27N5O.C22H24N2O4.O2S/c1-3-20-15-26-25(27-20)22(29)12-18-10-9-17(11-21(18)16-7-5-4-6-8-16)19-13-23(30)28(2)24(31)14-19;1-25-23-11-10-21(29-23)22(31)13-18-9-8-17(12-20(18)16-6-4-3-5-7-16)19-14-27-24(28-15-19)30-26-2;1-25-23-11-10-21(29-23)22(30)13-18-9-8-17(19-14-27-24(26-2)28-15-19)12-20(18)16-6-4-3-5-7-16;1-14-11-23-21(24-14)20(25)10-17-8-7-16(18-12-27-22(26)28-13-18)9-19(17)15-5-3-2-4-6-15;1-3-2/h1,7,9-11,15,19H,4-6,8,12-14H2,2H3,(H,26,27);6,8-9,11-12,19H,3-5,7,10,13-15H2,(H2,27,28,30);6,8-9,11-12,19H,3-5,7,10,13-15H2,2H3,(H2,26,27,28);5,7-9,11,18H,2-4,6,10,12-13H2,1H3,(H,23,24);.

What are the key properties of 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide?

4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide has a molecular weight of 1674.01 g/mol, XLogP of 14.77, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1-methylpiperidine-2,6-dione;2-[2-(cyclohexen-1-yl)-4-[2-(isocyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide is sourced from PubChem (CID 159683084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).