1-N'-(4-fluorophenyl)-1-N-[4-[6-methoxy-7-[4-[[4-[1-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C56H62FN9O6 — CID 172509985

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-5-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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 172509985) 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-5-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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509985
• 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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: C=C1CCC(N2Cc3cc(N4CCC(N5CCN(CC6CCN(c7cc8nccc(Oc9ccc(NC(=O)C%10(C(=O)Nc%11ccc(F)cc%11)CC%10)cc9)c8cc7OC)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C56H62FN9O6/c1-36-3-14-48(52(67)59-36)66-35-38-31-43(10-13-45(38)53(66)68)63-25-18-42(19-26-63)64-29-27-62(28-30-64)34-37-16-23-65(24-17-37)49-33-47-46(32-51(49)71-2)50(15-22-58-47)72-44-11-8-41(9-12-44)61-55(70)56(20-21-56)54(69)60-40-6-4-39(57)5-7-40/h4-13,15,22,31-33,37,42,48H,1,3,14,16-21,23-30,34-35H2,2H3,(H,59,67)(H,60,69)(H,61,70)
• InChIKey: ZAFUSPOMMNAPMG-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-5-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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 172509985) 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-5-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-5-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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is C=C1CCC(N2Cc3cc(N4CCC(N5CCN(CC6CCN(c7cc8nccc(Oc9ccc(NC(=O)C%10(C(=O)Nc%11ccc(F)cc%11)CC%10)cc9)c8cc7OC)CC6)CC5)CC4)ccc3C2=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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is ZAFUSPOMMNAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62FN9O6/c1-36-3-14-48(52(67)59-36)66-35-38-31-43(10-13-45(38)53(66)68)63-25-18-42(19-26-63)64-29-27-62(28-30-64)34-37-16-23-65(24-17-37)49-33-47-46(32-51(49)71-2)50(15-22-58-47)72-44-11-8-41(9-12-44)61-55(70)56(20-21-56)54(69)60-40-6-4-39(57)5-7-40/h4-13,15,22,31-33,37,42,48H,1,3,14,16-21,23-30,34-35H2,2H3,(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-5-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-5-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-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).