3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol

C30H28N4O2 — CID 18616393

About 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol

3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 18616393) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 18616393
• Molecular Formula: C30H28N4O2
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.22
• IUPAC Name: 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: Cc1cc(Nc2ncnc3ccc(C#CC4(O)CC5CCC(C4)N5)cc23)ccc1Oc1ccccc1
• InChI: InChI=1S/C30H28N4O2/c1-20-15-22(10-12-28(20)36-25-5-3-2-4-6-25)34-29-26-16-21(7-11-27(26)31-19-32-29)13-14-30(35)17-23-8-9-24(18-30)33-23/h2-7,10-12,15-16,19,23-24,33,35H,8-9,17-18H2,1H3,(H,31,32,34)
• InChIKey: CKPXQVILGNKODG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 18616393) is 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc(Nc2ncnc3ccc(C#CC4(O)CC5CCC(C4)N5)cc23)ccc1Oc1ccccc1.

What is the InChIKey of 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is CKPXQVILGNKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-20-15-22(10-12-28(20)36-25-5-3-2-4-6-25)34-29-26-16-21(7-11-27(26)31-19-32-29)13-14-30(35)17-23-8-9-24(18-30)33-23/h2-7,10-12,15-16,19,23-24,33,35H,8-9,17-18H2,1H3,(H,31,32,34).

What are the key properties of 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol?

3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 476.58 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 18616393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).