[4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

C35H41N5O8 — CID 71570265

About [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 71570265) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
• PubChem CID: 71570265
• Molecular Formula: C35H41N5O8
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.30
• IUPAC Name: [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
• SMILES: COc1c(OC)c(OCCOc2ccccc2)c2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1OCCOc1ccccc1
• InChI: InChI=1S/C35H41N5O8/c1-42-31-29(47-22-20-44-24-10-5-3-6-11-24)27-28(30(32(31)43-2)48-23-21-45-25-12-7-4-8-13-25)37-35(38-33(27)36)40-17-15-39(16-18-40)34(41)26-14-9-19-46-26/h3-8,10-13,26H,9,14-23H2,1-2H3,(H2,36,37,38)
• InChIKey: BUIZMNOVJSUUSB-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?

The IUPAC name of [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 71570265) is [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

What is the SMILES notation for [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?

The canonical SMILES for [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is COc1c(OC)c(OCCOc2ccccc2)c2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1OCCOc1ccccc1.

What is the InChIKey of [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?

The InChIKey is BUIZMNOVJSUUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-42-31-29(47-22-20-44-24-10-5-3-6-11-24)27-28(30(32(31)43-2)48-23-21-45-25-12-7-4-8-13-25)37-35(38-33(27)36)40-17-15-39(16-18-40)34(41)26-14-9-19-46-26/h3-8,10-13,26H,9,14-23H2,1-2H3,(H2,36,37,38).

What are the key properties of [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone?

[4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 659.74 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-6,7-dimethoxy-5,8-bis(2-phenoxyethoxy)quinazolin-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 71570265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).