3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169188760) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	169188760
Molecular Formula	C32H40N8O4
Molecular Weight	600.72 g/mol
Exact Mass	600.32
IUPAC Name	3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	O=C1CCC(N2Cc3cc(N4CCN(C5CCN(C(=O)N6CCN(c7cccnc7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
InChI	InChI=1S/C32H40N8O4/c41-29-6-5-28(30(42)34-29)40-22-23-20-25(3-4-27(23)31(40)43)36-14-12-35(13-15-36)24-7-10-38(11-8-24)32(44)39-18-16-37(17-19-39)26-2-1-9-33-21-26/h1-4,9,20-21,24,28H,5-8,10-19,22H2,(H,34,41,42)
InChIKey	OIPGIOSTDOOEGS-UHFFFAOYSA-N
XLogP	1.37
TPSA	112.64 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169188760) is 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(C5CCN(C(=O)N6CCN(c7cccnc7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OIPGIOSTDOOEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c41-29-6-5-28(30(42)34-29)40-22-23-20-25(3-4-27(23)31(40)43)36-14-12-35(13-15-36)24-7-10-38(11-8-24)32(44)39-18-16-37(17-19-39)26-2-1-9-33-21-26/h1-4,9,20-21,24,28H,5-8,10-19,22H2,(H,34,41,42).

What are the key properties of 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 600.72 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169188760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).