N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide

C43H35N7O5 — CID 171809137

About N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide

N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide (PubChem CID 171809137) has the molecular formula C43H35N7O5 and a molecular weight of 729.80 g/mol. Its IUPAC name is N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide
• PubChem CID: 171809137
• Molecular Formula: C43H35N7O5
• Molecular Weight: 729.80 g/mol
• Exact Mass: 729.27
• IUPAC Name: N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide
• SMILES: CC(C)c1cc(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4)ncc23)nc2c(C=O)c[nH]c12
• InChI: InChI=1S/C43H35N7O5/c1-24(2)31-18-36(48-39-28(23-51)20-47-40(31)39)29-10-6-9-26-17-35(46-21-32(26)29)27-12-13-34(45-19-27)41(53)44-16-4-3-7-25-8-5-11-30-33(25)22-50(43(30)55)37-14-15-38(52)49-42(37)54/h5-6,8-13,17-21,23-24,37,47H,4,14-16,22H2,1-2H3,(H,44,53)(H,49,52,54)
• InChIKey: OLYYXKSTERUABQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.80
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide (CID 171809137) is N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide is CC(C)c1cc(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4)ncc23)nc2c(C=O)c[nH]c12.

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

The InChIKey is OLYYXKSTERUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N7O5/c1-24(2)31-18-36(48-39-28(23-51)20-47-40(31)39)29-10-6-9-26-17-35(46-21-32(26)29)27-12-13-34(45-19-27)41(53)44-16-4-3-7-25-8-5-11-30-33(25)22-50(43(30)55)37-14-15-38(52)49-42(37)54/h5-6,8-13,17-21,23-24,37,47H,4,14-16,22H2,1-2H3,(H,44,53)(H,49,52,54).

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

N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide has a molecular weight of 729.80 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171809137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).