5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H49F2N7O5 — CID 155178015

About 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155178015) has the molecular formula C48H49F2N7O5 and a molecular weight of 841.96 g/mol. Its IUPAC name is 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155178015
• Molecular Formula: C48H49F2N7O5
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.38
• IUPAC Name: 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C#CCCCCCN4CCC(N5CC(c6ccc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)C=N5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49F2N7O5/c49-40-26-33(27-41(50)39(40)30-55-21-23-62-24-22-55)36-9-6-8-32-11-13-42(52-45(32)36)34-28-51-56(29-34)35-16-19-54(20-17-35)18-5-3-1-2-4-7-31-10-12-37-38(25-31)48(61)57(47(37)60)43-14-15-44(58)53-46(43)59/h6,8-13,25-28,34-35,43H,1-3,5,14-24,29-30H2,(H,53,58,59)
• InChIKey: ZSZOJUJIEOAWRO-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 127.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155178015) is 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(C#CCCCCCN4CCC(N5CC(c6ccc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)C=N5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZSZOJUJIEOAWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F2N7O5/c49-40-26-33(27-41(50)39(40)30-55-21-23-62-24-22-55)36-9-6-8-32-11-13-42(52-45(32)36)34-28-51-56(29-34)35-16-19-54(20-17-35)18-5-3-1-2-4-7-31-10-12-37-38(25-31)48(61)57(47(37)60)43-14-15-44(58)53-46(43)59/h6,8-13,25-28,34-35,43H,1-3,5,14-24,29-30H2,(H,53,58,59).

What are the key properties of 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 841.96 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-3,4-dihydropyrazol-2-yl]piperidin-1-yl]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155178015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).