5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide

C44H38N8O5 — CID 171809397

About 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide

5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (PubChem CID 171809397) has the molecular formula C44H38N8O5 and a molecular weight of 758.84 g/mol. Its IUPAC name is 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 171809397
• Molecular Formula: C44H38N8O5
• Molecular Weight: 758.84 g/mol
• Exact Mass: 758.30
• IUPAC Name: 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c[nH]c2c(C(C)C)nc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc12
• InChI: InChI=1S/C44H38N8O5/c1-24(2)39-40-30(32(22-49-40)41(54)45-3)19-36(50-39)28-11-7-10-26-18-35(48-21-31(26)28)27-13-14-34(47-20-27)42(55)46-17-5-4-8-25-9-6-12-29-33(25)23-52(44(29)57)37-15-16-38(53)51-43(37)56/h6-7,9-14,18-22,24,37,49H,5,15-17,23H2,1-3H3,(H,45,54)(H,46,55)(H,51,53,56)
• InChIKey: UPVICWLMCJUBGJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 179.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.84
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (CID 171809397) is 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide is CNC(=O)c1c[nH]c2c(C(C)C)nc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc12.

What is the InChIKey of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?

The InChIKey is UPVICWLMCJUBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N8O5/c1-24(2)39-40-30(32(22-49-40)41(54)45-3)19-36(50-39)28-11-7-10-26-18-35(48-21-31(26)28)27-13-14-34(47-20-27)42(55)46-17-5-4-8-25-9-6-12-29-33(25)23-52(44(29)57)37-15-16-38(53)51-43(37)56/h6-7,9-14,18-22,24,37,49H,5,15-17,23H2,1-3H3,(H,45,54)(H,46,55)(H,51,53,56).

What are the key properties of 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?

5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 758.84 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171809397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).