3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

C26H31ClN4O5 — CID 22423344

About 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione

3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 22423344) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
• PubChem CID: 22423344
• Molecular Formula: C26H31ClN4O5
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.20
• IUPAC Name: 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione
• SMILES: COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC
• InChI: InChI=1S/C26H31ClN4O5/c1-35-22-16-20-21(17-23(22)36-2)28-26(34)31(25(20)33)10-5-3-4-9-24(32)30-13-11-29(12-14-30)19-8-6-7-18(27)15-19/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,34)
• InChIKey: BKKKZOCUVROKPW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione (CID 22423344) is 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC.

What is the InChIKey of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?

The InChIKey is BKKKZOCUVROKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-35-22-16-20-21(17-23(22)36-2)28-26(34)31(25(20)33)10-5-3-4-9-24(32)30-13-11-29(12-14-30)19-8-6-7-18(27)15-19/h6-8,15-17H,3-5,9-14H2,1-2H3,(H,28,34).

What are the key properties of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione?

3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 515.01 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-6,7-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 22423344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).