1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C56H62FN9O6 — CID 172509998

About 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509998) has the molecular formula C56H62FN9O6 and a molecular weight of 976.17 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509998
• Molecular Formula: C56H62FN9O6
• Molecular Weight: 976.17 g/mol
• Exact Mass: 975.48
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: C=C1CCC(N2Cc3c(cccc3N3CCC(N4CCN(CC5CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC)CC5)CC4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C56H62FN9O6/c1-36-6-15-48(52(67)59-36)66-35-45-43(53(66)68)4-3-5-47(45)64-26-19-41(20-27-64)63-30-28-62(29-31-63)34-37-17-24-65(25-18-37)49-33-46-44(32-51(49)71-2)50(16-23-58-46)72-42-13-11-40(12-14-42)61-55(70)56(21-22-56)54(69)60-39-9-7-38(57)8-10-39/h3-5,7-14,16,23,32-33,37,41,48H,1,6,15,17-22,24-31,34-35H2,2H3,(H,59,67)(H,60,69)(H,61,70)
• InChIKey: QWSJLKHBNSFNRM-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.17
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509998) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is C=C1CCC(N2Cc3c(cccc3N3CCC(N4CCN(CC5CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC)CC5)CC4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is QWSJLKHBNSFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62FN9O6/c1-36-6-15-48(52(67)59-36)66-35-45-43(53(66)68)4-3-5-47(45)64-26-19-41(20-27-64)63-30-28-62(29-31-63)34-37-17-24-65(25-18-37)49-33-46-44(32-51(49)71-2)50(16-23-58-46)72-42-13-11-40(12-14-42)61-55(70)56(21-22-56)54(69)60-39-9-7-38(57)8-10-39/h3-5,7-14,16,23,32-33,37,41,48H,1,6,15,17-22,24-31,34-35H2,2H3,(H,59,67)(H,60,69)(H,61,70).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 976.17 g/mol, XLogP of 7.78, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).