1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane

C66H59F2N10O12S2+ — CID 161443560

About 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane

1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane (PubChem CID 161443560) has the molecular formula C66H59F2N10O12S2+ and a molecular weight of 1286.39 g/mol. Its IUPAC name is 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane.

Molecular Properties

• Compound Name: 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane
• PubChem CID: 161443560
• Molecular Formula: C66H59F2N10O12S2+
• Molecular Weight: 1286.39 g/mol
• Exact Mass: 1285.37
• IUPAC Name: 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane
• SMILES: C.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1
• InChI: InChI=1S/C39H32FN5O6S.C26H22FN5O6S.CH4/c1-43(2)30-19-22-45(23-20-30)52(48,49)42-39(47)51-36-31-14-9-21-41-34(31)37(50-35(27-10-5-3-6-11-27)28-12-7-4-8-13-28)33-32(36)25-44(38(33)46)24-26-15-17-29(40)18-16-26;1-30(2)18-9-12-32(13-10-18)39(36,37)29-26(35)38-24-19-4-3-11-28-22(19)23(33)21-20(24)15-31(25(21)34)14-16-5-7-17(27)8-6-16;/h3-23,35H,24-25H2,1-2H3;3-13H,14-15H2,1-2H3,(H-,29,33,34,35);1H4/p+1
• InChIKey: VZPITQRPYFVKOM-UHFFFAOYSA-O
• XLogP: 8.05
• TPSA: 261.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.39
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane?

The IUPAC name of 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane (CID 161443560) is 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane.

What is the SMILES notation for 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane?

The canonical SMILES for 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane is C.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1.

What is the InChIKey of 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane?

The InChIKey is VZPITQRPYFVKOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H32FN5O6S.C26H22FN5O6S.CH4/c1-43(2)30-19-22-45(23-20-30)52(48,49)42-39(47)51-36-31-14-9-21-41-34(31)37(50-35(27-10-5-3-6-11-27)28-12-7-4-8-13-28)33-32(36)25-44(38(33)46)24-26-15-17-29(40)18-16-26;1-30(2)18-9-12-32(13-10-18)39(36,37)29-26(35)38-24-19-4-3-11-28-22(19)23(33)21-20(24)15-31(25(21)34)14-16-5-7-17(27)8-6-16;/h3-23,35H,24-25H2,1-2H3;3-13H,14-15H2,1-2H3,(H-,29,33,34,35);1H4/p+1.

What are the key properties of 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane?

1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane has a molecular weight of 1286.39 g/mol, XLogP of 8.05, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylmethanimidate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;methane is sourced from PubChem (CID 161443560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).