1-N-[4-[7-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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 172510110

About 1-N-[4-[7-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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 172510110) 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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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: 172510110
• Molecular Formula: C51H55FN10O7
• Molecular Weight: 939.06 g/mol
• Exact Mass: 938.42
• IUPAC Name: 1-N-[4-[7-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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(CCNc3cc4c(cn3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C51H55FN10O7/c1-68-44-26-39-40(53-17-12-43(39)69-37-8-6-36(7-9-37)57-50(67)51(15-16-51)49(66)56-35-4-2-34(52)3-5-35)28-42(44)61-19-13-32(14-20-61)30-60-24-22-59(23-25-60)21-18-54-45-27-38-33(29-55-45)31-62(48(38)65)41-10-11-46(63)58-47(41)64/h2-9,12,17,26-29,32,41H,10-11,13-16,18-25,30-31H2,1H3,(H,54,55)(H,56,66)(H,57,67)(H,58,63,64)
• InChIKey: PTLCWUNJUDQMLW-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]amino]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510110) is 1-N-[4-[7-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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(CCNc3cc4c(cn3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

What are the key properties of 1-N-[4-[7-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-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 172510110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).