2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

C64H65N5O8 — CID 73335693

About 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate

2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (PubChem CID 73335693) has the molecular formula C64H65N5O8 and a molecular weight of 1032.25 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
• PubChem CID: 73335693
• Molecular Formula: C64H65N5O8
• Molecular Weight: 1032.25 g/mol
• Exact Mass: 1031.48
• IUPAC Name: 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)cc23)c1
• InChI: InChI=1S/C64H65N5O8/c1-10-40-12-11-13-45(34-40)67-56-48-37-54(74-30-32-76-59(72)43-18-14-41(15-19-43)57(70)68-46-22-24-49-51(35-46)63(6,7)28-26-61(49,2)3)55(38-53(48)65-39-66-56)75-31-33-77-60(73)44-20-16-42(17-21-44)58(71)69-47-23-25-50-52(36-47)64(8,9)29-27-62(50,4)5/h1,11-25,34-39H,26-33H2,2-9H3,(H,68,70)(H,69,71)(H,65,66,67)
• InChIKey: WEKYWBJZVNOZDL-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 167.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.25
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The IUPAC name of 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate (CID 73335693) is 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate.

What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The canonical SMILES for 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)cc23)c1.

What is the InChIKey of 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

The InChIKey is WEKYWBJZVNOZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65N5O8/c1-10-40-12-11-13-45(34-40)67-56-48-37-54(74-30-32-76-59(72)43-18-14-41(15-19-43)57(70)68-46-22-24-49-51(35-46)63(6,7)28-26-61(49,2)3)55(38-53(48)65-39-66-56)75-31-33-77-60(73)44-20-16-42(17-21-44)58(71)69-47-23-25-50-52(36-47)64(8,9)29-27-62(50,4)5/h1,11-25,34-39H,26-33H2,2-9H3,(H,68,70)(H,69,71)(H,65,66,67).

What are the key properties of 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate?

2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate has a molecular weight of 1032.25 g/mol, XLogP of 13.03, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-ethynylanilino)-7-[2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]oxyethoxy]quinazolin-6-yl]oxyethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 73335693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).