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;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;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide

C122H139N21O12S2 — CID 160945942

About 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;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;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide

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;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;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 160945942) has the molecular formula C122H139N21O12S2 and a molecular weight of 2155.72 g/mol. Its IUPAC name is 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;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;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: 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;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;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: 160945942
• Molecular Formula: C122H139N21O12S2
• Molecular Weight: 2155.72 g/mol
• Exact Mass: 2154.04
• IUPAC Name: 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;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;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.Cc1c[nH]c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)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/C26H33N3O2.C25H25N3O3.C24H24N6O.C24H27N5O.C23H30N4O3S.O2S/c1-18-12-24(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;1-3-20-15-26-25(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;1-16-13-24-23(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;1-3-2/h8,10-13,15,22,27H,4-7,9,14,16-17H2,1-3H3;1,7,9-11,15,19H,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);7,9-11,13,20H,4-6,8,12,14-15H2,1-3H3,(H,24,25)
• InChIKey: SVCKZPLOVMXEIM-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 404.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.72
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 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;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;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 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;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;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 160945942) is 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;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;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 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;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;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 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;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;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.Cc1c[nH]c(C(=O)Cc2ccc(C3CN(C)C(=O)N(C)C3)cc2C2=CCCCCC2)c1.Cc1cnc(C(=O)Cc2ccc(C3CN(C)S(=O)(=O)N(C)C3)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 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;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;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 SVCKZPLOVMXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.C25H25N3O3.C24H24N6O.C24H27N5O.C23H30N4O3S.O2S/c1-18-12-24(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;1-3-20-15-26-25(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;1-16-13-24-23(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;1-3-2/h8,10-13,15,22,27H,4-7,9,14,16-17H2,1-3H3;1,7,9-11,15,19H,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);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-(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;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;2-[2-(cyclohexen-1-yl)-4-(2-methylimino-1,3-diazinan-5-yl)phenyl]-1-(5-isocyano-3H-pyrrol-2-yl)ethanone;sulfur dioxide?

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;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;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 2155.72 g/mol, XLogP of 18.90, 25 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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;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 160945942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).