2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide

C48H60F2N10O7+2 — CID 154690269

About 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide

2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide (PubChem CID 154690269) has the molecular formula C48H60F2N10O7+2 and a molecular weight of 927.07 g/mol. Its IUPAC name is 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide
• PubChem CID: 154690269
• Molecular Formula: C48H60F2N10O7+2
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.46
• IUPAC Name: 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide
• SMILES: CC(=O)N1C=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(CC(=O)NCCCCCCCNc5ccc6c(c5)C(=O)N(C5CCC[N+](=O)C5=O)C6O)c4)c(C(F)F)cc32)/C(=N/C2CCOCC2)CC1
• InChI: InChI=1S/C48H58F2N10O7/c1-30(61)56-20-13-40(55-33-14-21-67-22-15-33)39(28-56)45(51)58-18-7-9-31-23-36(37(44(49)50)25-42(31)58)32-26-54-57(27-32)29-43(62)53-17-6-4-2-3-5-16-52-34-11-12-35-38(24-34)47(64)60(46(35)63)41-10-8-19-59(66)48(41)65/h11-12,23-28,33,41,44,46,51-52,63H,2-10,13-22,29H2,1H3/p+2/b55-40+
• InChIKey: AEBGGGGKQMYTNT-IULPNNACSA-P
• XLogP: 5.28
• TPSA: 207.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide?

The IUPAC name of 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide (CID 154690269) is 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide.

What is the SMILES notation for 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide?

The canonical SMILES for 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide is CC(=O)N1C=C(/C(N)=[N+]2\CCCc3cc(-c4cnn(CC(=O)NCCCCCCCNc5ccc6c(c5)C(=O)N(C5CCC[N+](=O)C5=O)C6O)c4)c(C(F)F)cc32)/C(=N/C2CCOCC2)CC1.

What is the InChIKey of 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide?

The InChIKey is AEBGGGGKQMYTNT-IULPNNACSA-P. The full InChI is InChI=1S/C48H58F2N10O7/c1-30(61)56-20-13-40(55-33-14-21-67-22-15-33)39(28-56)45(51)58-18-7-9-31-23-36(37(44(49)50)25-42(31)58)32-26-54-57(27-32)29-43(62)53-17-6-4-2-3-5-16-52-34-11-12-35-38(24-34)47(64)60(46(35)63)41-10-8-19-59(66)48(41)65/h11-12,23-28,33,41,44,46,51-52,63H,2-10,13-22,29H2,1H3/p+2/b55-40+.

What are the key properties of 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide?

2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide has a molecular weight of 927.07 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[[1-acetyl-4-(oxan-4-ylimino)-2,3-dihydropyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]pyrazol-1-yl]-N-[7-[[2-(1,2-dioxopiperidin-1-ium-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptyl]acetamide is sourced from PubChem (CID 154690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).