N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide

C42H34N6O5 — CID 171809704

About N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide (PubChem CID 171809704) has the molecular formula C42H34N6O5 and a molecular weight of 702.77 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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide
• PubChem CID: 171809704
• Molecular Formula: C42H34N6O5
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.26
• IUPAC Name: N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide
• SMILES: CN1C(=O)CCc2ccc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc21
• InChI: InChI=1S/C42H34N6O5/c1-47-37-21-28(12-11-26(37)14-18-39(47)50)30-9-5-8-27-20-35(45-23-32(27)30)29-13-15-34(44-22-29)40(51)43-19-3-2-6-25-7-4-10-31-33(25)24-48(42(31)53)36-16-17-38(49)46-41(36)52/h4-5,7-13,15,20-23,36H,3,14,16-19,24H2,1H3,(H,43,51)(H,46,49,52)
• InChIKey: ZFKCIIRCABXSDX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide (CID 171809704) is N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide is CN1C(=O)CCc2ccc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)cc21.

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

The InChIKey is ZFKCIIRCABXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O5/c1-47-37-21-28(12-11-26(37)14-18-39(47)50)30-9-5-8-27-20-35(45-23-32(27)30)29-13-15-34(44-22-29)40(51)43-19-3-2-6-25-7-4-10-31-33(25)24-48(42(31)53)36-16-17-38(49)46-41(36)52/h4-5,7-13,15,20-23,36H,3,14,16-19,24H2,1H3,(H,43,51)(H,46,49,52).

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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide has a molecular weight of 702.77 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).