4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide

C₃₅H₄₃N₅O₆ — CID 11734851

About 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide (PubChem CID 11734851) has the molecular formula C₃₅H₄₃N₅O₆ and a molecular weight of 629.76 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide
• PubChem CID: 11734851
• Molecular Formula: C₃₅H₄₃N₅O₆
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.32
• IUPAC Name: 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide
• SMILES: COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC
• InChI: InChI=1S/C35H43N5O6/c1-35(2,3)25-6-10-27(11-7-25)46-28-12-8-26(9-13-28)38-34(41)40-16-14-39(15-17-40)33-29-22-31(44-20-18-42-4)32(45-21-19-43-5)23-30(29)36-24-37-33/h6-13,22-24H,14-21H2,1-5H3,(H,38,41)
• InChIKey: QYQSABYRKQKCSG-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?

The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide (CID 11734851) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC.

What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?

The InChIKey is QYQSABYRKQKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-35(2,3)25-6-10-27(11-7-25)46-28-12-8-26(9-13-28)38-34(41)40-16-14-39(15-17-40)33-29-22-31(44-20-18-42-4)32(45-21-19-43-5)23-30(29)36-24-37-33/h6-13,22-24H,14-21H2,1-5H3,(H,38,41).

What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide?

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 629.76 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(4-tert-butylphenoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 11734851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11734851 — identifiers, structure, computed properties (public domain)

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