4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C32H32N6O4 — CID 160610974

About 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 160610974) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 160610974
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67C8C9C%10C8C6C%10C97)CC5)c4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H32N6O4/c1-14-5-6-19(28(39)35-14)38-29(40)17-3-2-4-18(20(17)30(38)41)33-11-15-12-34-37(13-15)16-7-9-36(10-8-16)31(42)32-25-22-21-23(25)27(32)24(21)26(22)32/h2-4,12-13,16,19,21-27,33H,1,5-11H2,(H,35,39)
• InChIKey: OTWOKRRTIORWPG-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 160610974) is 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C67C8C9C%10C8C6C%10C97)CC5)c4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OTWOKRRTIORWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-14-5-6-19(28(39)35-14)38-29(40)17-3-2-4-18(20(17)30(38)41)33-11-15-12-34-37(13-15)16-7-9-36(10-8-16)31(42)32-25-22-21-23(25)27(32)24(21)26(22)32/h2-4,12-13,16,19,21-27,33H,1,5-11H2,(H,35,39).

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

4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 564.65 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 160610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).