N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C39H40FN9O6 — CID 170155725

About N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 170155725) has the molecular formula C39H40FN9O6 and a molecular weight of 749.80 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 170155725
• Molecular Formula: C39H40FN9O6
• Molecular Weight: 749.80 g/mol
• Exact Mass: 749.31
• IUPAC Name: N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CC(Nc6c(F)ccc7c6CC(=O)N(C6CCC(=O)NC6=O)C7=O)C5)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C39H40FN9O6/c1-2-22-14-30-31(45-36(22)52)13-21(18-41-30)20-47-9-11-48(12-10-47)25-3-6-29(42-19-25)37(53)44-24-15-23(16-24)43-35-27-17-34(51)49(32-7-8-33(50)46-38(32)54)39(55)26(27)4-5-28(35)40/h3-6,13-14,18-19,23-24,32,43H,2,7-12,15-17,20H2,1H3,(H,44,53)(H,45,52)(H,46,50,54)
• InChIKey: UYORNEVOQPWEAK-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 189.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.80
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 170155725) is N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CC(Nc6c(F)ccc7c6CC(=O)N(C6CCC(=O)NC6=O)C7=O)C5)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is UYORNEVOQPWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN9O6/c1-2-22-14-30-31(45-36(22)52)13-21(18-41-30)20-47-9-11-48(12-10-47)25-3-6-29(42-19-25)37(53)44-24-15-23(16-24)43-35-27-17-34(51)49(32-7-8-33(50)46-38(32)54)39(55)26(27)4-5-28(35)40/h3-6,13-14,18-19,23-24,32,43H,2,7-12,15-17,20H2,1H3,(H,44,53)(H,45,52)(H,46,50,54).

What are the key properties of N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 749.80 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-4H-isoquinolin-5-yl]amino]cyclobutyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170155725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).