4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H31N7O5 — CID 155470019

About 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155470019) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155470019
• Molecular Formula: C27H31N7O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NC1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CCC1
• InChI: InChI=1S/C27H31N7O5/c28-27(9-2-10-27)26(39)32-11-7-17(8-12-32)33-15-16(14-30-33)13-29-19-4-1-3-18-22(19)25(38)34(24(18)37)20-5-6-21(35)31-23(20)36/h1,3-4,14-15,17,20,29H,2,5-13,28H2,(H,31,35,36)
• InChIKey: VKZDBRQCWXVMCG-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 159.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155470019) is 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CCC1.

What is the InChIKey of 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VKZDBRQCWXVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O5/c28-27(9-2-10-27)26(39)32-11-7-17(8-12-32)33-15-16(14-30-33)13-29-19-4-1-3-18-22(19)25(38)34(24(18)37)20-5-6-21(35)31-23(20)36/h1,3-4,14-15,17,20,29H,2,5-13,28H2,(H,31,35,36).

What are the key properties of 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 533.59 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155470019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).