4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H58F2N10O6 — CID 154690389

About 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154690389) has the molecular formula C48H58F2N10O6 and a molecular weight of 909.05 g/mol. Its IUPAC name is 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154690389
• Molecular Formula: C48H58F2N10O6
• Molecular Weight: 909.05 g/mol
• Exact Mass: 908.45
• IUPAC Name: 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCN(C4CCN(CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c3c1CN(C(C)=O)CC3)CCC2
• InChI: InChI=1S/C48H58F2N10O6/c1-29(61)57-22-15-38-37(28-57)45(58-17-4-6-30-24-35(31(26-51)27-52-2)36(44(49)50)25-40(30)58)54-60(38)33-13-20-56(21-14-33)32-11-18-55(19-12-32)16-5-23-66-41-8-3-7-34-43(41)48(65)59(47(34)64)39-9-10-42(62)53-46(39)63/h3,7-8,24-27,32-33,39,44H,4-6,9-23,28,51H2,1-2H3,(H,53,62,63)/b31-26+,52-27+
• InChIKey: OYIUAURDHDOPBG-UKZJLYLBSA-N
• XLogP: 4.78
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.05
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154690389) is 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCN(C4CCN(CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c3c1CN(C(C)=O)CC3)CCC2.

What is the InChIKey of 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OYIUAURDHDOPBG-UKZJLYLBSA-N. The full InChI is InChI=1S/C48H58F2N10O6/c1-29(61)57-22-15-38-37(28-57)45(58-17-4-6-30-24-35(31(26-51)27-52-2)36(44(49)50)25-40(30)58)54-60(38)33-13-20-56(21-14-33)32-11-18-55(19-12-32)16-5-23-66-41-8-3-7-34-43(41)48(65)59(47(34)64)39-9-10-42(62)53-46(39)63/h3,7-8,24-27,32-33,39,44H,4-6,9-23,28,51H2,1-2H3,(H,53,62,63)/b31-26+,52-27+.

What are the key properties of 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 909.05 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]piperidin-1-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154690389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).