[2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide

C48H58F2N9O5- — CID 154690480

About [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide

[2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide (PubChem CID 154690480) has the molecular formula C48H58F2N9O5- and a molecular weight of 879.05 g/mol. Its IUPAC name is [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide.

Molecular Properties

• Compound Name: [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide
• PubChem CID: 154690480
• Molecular Formula: C48H58F2N9O5-
• Molecular Weight: 879.05 g/mol
• Exact Mass: 878.45
• IUPAC Name: [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide
• SMILES: [H]/N=C(\C1=C(NC2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C(C[NH-])CNC)c(C(F)F)cc21
• InChI: InChI=1S/C48H58F2N9O5/c1-29(60)57-20-16-40(39(26-57)46(52)58-17-4-5-32-21-36(33(23-51)24-53-2)37(45(49)50)22-42(32)58)54-34-14-18-56(19-15-34)25-30-8-10-31(11-9-30)28-64-43-7-3-6-35-38(43)27-59(48(35)63)41-12-13-44(61)55-47(41)62/h3,6-11,21-22,33-34,41,45,51-54H,4-5,12-20,23-28H2,1-2H3,(H,55,61,62)/q-1/b52-46+
• InChIKey: ZVJKSHOHWMOJPP-ZPJHIAIQSA-N
• XLogP: 5.81
• TPSA: 174.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide?

The IUPAC name of [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide (CID 154690480) is [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide.

What is the SMILES notation for [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide?

The canonical SMILES for [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide is [H]/N=C(\C1=C(NC2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C(C[NH-])CNC)c(C(F)F)cc21.

What is the InChIKey of [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide?

The InChIKey is ZVJKSHOHWMOJPP-ZPJHIAIQSA-N. The full InChI is InChI=1S/C48H58F2N9O5/c1-29(60)57-20-16-40(39(26-57)46(52)58-17-4-5-32-21-36(33(23-51)24-53-2)37(45(49)50)22-42(32)58)54-34-14-18-56(19-15-34)25-30-8-10-31(11-9-30)28-64-43-7-3-6-35-38(43)27-59(48(35)63)41-12-13-44(61)55-47(41)62/h3,6-11,21-22,33-34,41,45,51-54H,4-5,12-20,23-28H2,1-2H3,(H,55,61,62)/q-1/b52-46+.

What are the key properties of [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide?

[2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide has a molecular weight of 879.05 g/mol, XLogP of 5.81, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[1-acetyl-4-[[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)propyl]azanide is sourced from PubChem (CID 154690480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).