4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H50N8O9 — CID 161440576

About 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161440576) has the molecular formula C45H50N8O9 and a molecular weight of 846.94 g/mol. Its IUPAC name is 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 161440576
• Molecular Formula: C45H50N8O9
• Molecular Weight: 846.94 g/mol
• Exact Mass: 846.37
• IUPAC Name: 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCOCCCC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C45H50N8O9/c1-27-34-25-47-37(48-41(34)52(30-7-3-4-8-30)44(59)39(27)28(2)54)23-29-12-13-31(24-46-29)51-18-16-50(17-19-51)20-22-61-21-6-9-32(55)26-62-36-11-5-10-33-40(36)45(60)53(43(33)58)35-14-15-38(56)49-42(35)57/h5,10-13,24-25,30,35H,3-4,6-9,14-23,26H2,1-2H3,(H,49,56,57)
• InChIKey: VZFHZEKFQQNVJB-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 203.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.94
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 161440576) is 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCOCCCC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VZFHZEKFQQNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N8O9/c1-27-34-25-47-37(48-41(34)52(30-7-3-4-8-30)44(59)39(27)28(2)54)23-29-12-13-31(24-46-29)51-18-16-50(17-19-51)20-22-61-21-6-9-32(55)26-62-36-11-5-10-33-40(36)45(60)53(43(33)58)35-14-15-38(56)49-42(35)57/h5,10-13,24-25,30,35H,3-4,6-9,14-23,26H2,1-2H3,(H,49,56,57).

What are the key properties of 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 846.94 g/mol, XLogP of 3.37, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethoxy]-2-oxopentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161440576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).