2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

C26H23N3O8 — CID 11562471

About 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione

2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11562471) has the molecular formula C26H23N3O8 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 11562471
• Molecular Formula: C26H23N3O8
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
• SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc5c(c4)OCO5)=CC3=O)c2cc1OC
• InChI: InChI=1S/C26H23N3O8/c1-32-5-6-34-25-10-17-16(8-23(25)33-2)26(28-13-27-17)29-18-9-20(31)22(11-19(18)30)35-12-15-3-4-21-24(7-15)37-14-36-21/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,27,28,29)
• InChIKey: BPRXPQLUEGJSEZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 127.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione (CID 11562471) is 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc5c(c4)OCO5)=CC3=O)c2cc1OC.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is BPRXPQLUEGJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O8/c1-32-5-6-34-25-10-17-16(8-23(25)33-2)26(28-13-27-17)29-18-9-20(31)22(11-19(18)30)35-12-15-3-4-21-24(7-15)37-14-36-21/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,27,28,29).

What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione?

2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 505.48 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethoxy)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11562471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).