5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

About 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166993925) has the molecular formula C33H34N8O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name	5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID	166993925
Molecular Formula	C33H34N8O4
Molecular Weight	606.69 g/mol
Exact Mass	606.27
IUPAC Name	5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES	O=C1CCC(N2C(=O)c3ccc(NC=C4CC(n5cc(-c6ncccc6N6CCNCC6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1
InChI	InChI=1S/C33H34N8O4/c42-28-8-7-27(31(43)37-28)41-32(44)23-6-5-21(16-24(23)33(41)45)36-17-19-14-22(15-19)40-18-25(29(38-40)20-3-4-20)30-26(2-1-9-35-30)39-12-10-34-11-13-39/h1-2,5-6,9,16-18,20,22,27,34,36H,3-4,7-8,10-15H2,(H,37,42,43)/b19-17-
InChIKey	VCBFGBZZZVQUAN-ZPHPHTNESA-N
XLogP	2.96
TPSA	141.56 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166993925) is 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NC=C4CC(n5cc(-c6ncccc6N6CCNCC6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VCBFGBZZZVQUAN-ZPHPHTNESA-N. The full InChI is InChI=1S/C33H34N8O4/c42-28-8-7-27(31(43)37-28)41-32(44)23-6-5-21(16-24(23)33(41)45)36-17-19-14-22(15-19)40-18-25(29(38-40)20-3-4-20)30-26(2-1-9-35-30)39-12-10-34-11-13-39/h1-2,5-6,9,16-18,20,22,27,34,36H,3-4,7-8,10-15H2,(H,37,42,43)/b19-17-.

What are the key properties of 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 606.69 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-cyclopropyl-4-(3-piperazin-1-yl-2-pyridinyl)pyrazol-1-yl]cyclobutylidene]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166993925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).