4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C39H40BrFN6O7 — CID 168872140

About 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 168872140) has the molecular formula C39H40BrFN6O7 and a molecular weight of 803.69 g/mol. Its IUPAC name is 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 168872140
• Molecular Formula: C39H40BrFN6O7
• Molecular Weight: 803.69 g/mol
• Exact Mass: 802.21
• IUPAC Name: 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCN(Cc3ccc4c(c3Br)CN(C3CCC(=O)NC3=O)C4=O)CC2)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C39H40BrFN6O7/c1-3-23-29(44-37(51)34(23)41)19-54-38-26-15-31(53-2)27(35(42)49)14-25(26)21(16-43-38)5-4-20-10-12-46(13-11-20)17-22-6-7-24-28(33(22)40)18-47(39(24)52)30-8-9-32(48)45-36(30)50/h6-7,14-16,20,23,29-30,34H,3,8-13,17-19H2,1-2H3,(H2,42,49)(H,44,51)(H,45,48,50)/t23-,29+,30?,34-/m0/s1
• InChIKey: YMHMYYDGZAHNMB-VMWPVRHXSA-N
• XLogP: 3.37
• TPSA: 173.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 168872140) is 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CC2CCN(Cc3ccc4c(c3Br)CN(C3CCC(=O)NC3=O)C4=O)CC2)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is YMHMYYDGZAHNMB-VMWPVRHXSA-N. The full InChI is InChI=1S/C39H40BrFN6O7/c1-3-23-29(44-37(51)34(23)41)19-54-38-26-15-31(53-2)27(35(42)49)14-25(26)21(16-43-38)5-4-20-10-12-46(13-11-20)17-22-6-7-24-28(33(22)40)18-47(39(24)52)30-8-9-32(48)45-36(30)50/h6-7,14-16,20,23,29-30,34H,3,8-13,17-19H2,1-2H3,(H2,42,49)(H,44,51)(H,45,48,50)/t23-,29+,30?,34-/m0/s1.

What are the key properties of 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 803.69 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[[4-bromo-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]ethynyl]-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 168872140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).