3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C30H41N5O3 — CID 169093683

About 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093683) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 169093683
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2cccc(NCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C30H41N5O3/c1-19-33-24-8-6-7-23(27(24)29(38)35(19)25-9-10-26(36)34-28(25)37)31-11-4-2-3-5-12-32-30-16-20-13-21(17-30)15-22(14-20)18-30/h6-8,20-22,25,31-32H,2-5,9-18H2,1H3,(H,34,36,37)
• InChIKey: JHELPYNZERLBPB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 169093683) is 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(NCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is JHELPYNZERLBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-19-33-24-8-6-7-23(27(24)29(38)35(19)25-9-10-26(36)34-28(25)37)31-11-4-2-3-5-12-32-30-16-20-13-21(17-30)15-22(14-20)18-30/h6-8,20-22,25,31-32H,2-5,9-18H2,1H3,(H,34,36,37).

What are the key properties of 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 519.69 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).