3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C32H40N4O3 — CID 169093753

About 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093753) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 169093753
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2ccc(C#CCCCCCCNC34CC5CC(CC(C5)C3)C4)cc2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C32H40N4O3/c1-21-34-27-10-9-22(17-26(27)31(39)36(21)28-11-12-29(37)35-30(28)38)8-6-4-2-3-5-7-13-33-32-18-23-14-24(19-32)16-25(15-23)20-32/h9-10,17,23-25,28,33H,2-5,7,11-16,18-20H2,1H3,(H,35,37,38)
• InChIKey: ZBWXCLJIEKGEGW-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 169093753) is 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2ccc(C#CCCCCCCNC34CC5CC(CC(C5)C3)C4)cc2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is ZBWXCLJIEKGEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-21-34-27-10-9-22(17-26(27)31(39)36(21)28-11-12-29(37)35-30(28)38)8-6-4-2-3-5-7-13-33-32-18-23-14-24(19-32)16-25(15-23)20-32/h9-10,17,23-25,28,33H,2-5,7,11-16,18-20H2,1H3,(H,35,37,38).

What are the key properties of 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 528.70 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).