6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C44H50F2N9O6+ — CID 164919413

About 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 164919413) has the molecular formula C44H50F2N9O6+ and a molecular weight of 838.94 g/mol. Its IUPAC name is 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 164919413
• Molecular Formula: C44H50F2N9O6+
• Molecular Weight: 838.94 g/mol
• Exact Mass: 838.38
• IUPAC Name: 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: CC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(CCCN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C44H49F2N9O6/c1-25(56)52-13-7-36(49-30-8-14-61-15-9-30)35(24-52)41(47)54-12-2-4-26-16-31(32(40(45)46)19-38(26)54)29-20-48-53(23-29)11-3-10-51-21-27-17-33-34(18-28(27)22-51)44(60)55(43(33)59)37-5-6-39(57)50-42(37)58/h16-20,23,30,37,40H,2-15,21-22,24H2,1H3,(H3,47,49,50,57,58)/p+1
• InChIKey: GSHZVUQLKPBYMM-UHFFFAOYSA-O
• XLogP: 3.52
• TPSA: 175.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	838.94
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 164919413) is 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is CC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(CCCN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)c4)c(C(F)F)cc32)C1.

What is the InChIKey of 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is GSHZVUQLKPBYMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H49F2N9O6/c1-25(56)52-13-7-36(49-30-8-14-61-15-9-30)35(24-52)41(47)54-12-2-4-26-16-31(32(40(45)46)19-38(26)54)29-20-48-53(23-29)11-3-10-51-21-27-17-33-34(18-28(27)22-51)44(60)55(43(33)59)37-5-6-39(57)50-42(37)58/h16-20,23,30,37,40H,2-15,21-22,24H2,1H3,(H3,47,49,50,57,58)/p+1.

What are the key properties of 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 838.94 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[1-[[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 164919413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).