1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C51H55FN10O7 — CID 172510404

About 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510404) has the molecular formula C51H55FN10O7 and a molecular weight of 939.06 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510404
• Molecular Formula: C51H55FN10O7
• Molecular Weight: 939.06 g/mol
• Exact Mass: 938.42
• IUPAC Name: 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCNc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C51H55FN10O7/c1-68-44-28-38-39(53-19-14-43(38)69-36-8-6-35(7-9-36)56-50(67)51(17-18-51)49(66)55-34-4-2-33(52)3-5-34)29-42(44)61-21-15-32(16-22-61)30-60-26-24-59(25-27-60)23-20-54-45-12-10-37-40(57-45)31-62(48(37)65)41-11-13-46(63)58-47(41)64/h2-10,12,14,19,28-29,32,41H,11,13,15-18,20-27,30-31H2,1H3,(H,54,57)(H,55,66)(H,56,67)(H,58,63,64)
• InChIKey: JBUJWNNLKUUJKC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 190.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510404) is 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CN2CCN(CCNc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is JBUJWNNLKUUJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55FN10O7/c1-68-44-28-38-39(53-19-14-43(38)69-36-8-6-35(7-9-36)56-50(67)51(17-18-51)49(66)55-34-4-2-33(52)3-5-34)29-42(44)61-21-15-32(16-22-61)30-60-26-24-59(25-27-60)23-20-54-45-12-10-37-40(57-45)31-62(48(37)65)41-11-13-46(63)58-47(41)64/h2-10,12,14,19,28-29,32,41H,11,13,15-18,20-27,30-31H2,1H3,(H,54,57)(H,55,66)(H,56,67)(H,58,63,64).

What are the key properties of 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 939.06 g/mol, XLogP of 5.63, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[4-[2-[[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).