ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate

C29H38N4O5 — CID 13387770

About ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate

ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate (PubChem CID 13387770) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate
• PubChem CID: 13387770
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate
• SMILES: CCOC(=O)CCCCCn1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2ccccc21
• InChI: InChI=1S/C29H38N4O5/c1-3-38-27(34)15-5-4-10-16-32-24-12-7-6-11-23(24)28(35)33(29(32)36)22-19-30-17-20-31(21-18-30)25-13-8-9-14-26(25)37-2/h6-9,11-14H,3-5,10,15-22H2,1-2H3
• InChIKey: ZQGQWOXJFISLNX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 86.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate?

The IUPAC name of ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate (CID 13387770) is ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate.

What is the SMILES notation for ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate?

The canonical SMILES for ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate is CCOC(=O)CCCCCn1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2ccccc21.

What is the InChIKey of ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate?

The InChIKey is ZQGQWOXJFISLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-3-38-27(34)15-5-4-10-16-32-24-12-7-6-11-23(24)28(35)33(29(32)36)22-19-30-17-20-31(21-18-30)25-13-8-9-14-26(25)37-2/h6-9,11-14H,3-5,10,15-22H2,1-2H3.

What are the key properties of ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate?

ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate has a molecular weight of 522.65 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate is sourced from PubChem (CID 13387770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).