4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C₃₂H₄₃N₅O₄ — CID 11039013

About 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11039013) has the molecular formula C₃₂H₄₃N₅O₄ and a molecular weight of 561.73 g/mol. Its IUPAC name is 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 11039013
• Molecular Formula: C₃₂H₄₃N₅O₄
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.33
• IUPAC Name: 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1CCCCC1
• InChI: InChI=1S/C32H43N5O4/c1-23(2)41-26-13-11-25(12-14-26)35-32(38)37-17-15-36(16-18-37)31-27-20-29(39-3)30(21-28(27)33-22-34-31)40-19-7-10-24-8-5-4-6-9-24/h11-14,20-24H,4-10,15-19H2,1-3H3,(H,35,38)
• InChIKey: ARFXFEPBCIHGEB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 11039013) is 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1CCCCC1.

What is the InChIKey of 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is ARFXFEPBCIHGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-23(2)41-26-13-11-25(12-14-26)35-32(38)37-17-15-36(16-18-37)31-27-20-29(39-3)30(21-28(27)33-22-34-31)40-19-7-10-24-8-5-4-6-9-24/h11-14,20-24H,4-10,15-19H2,1-3H3,(H,35,38).

What are the key properties of 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-cyclohexylpropoxy)-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11039013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11039013 — identifiers, structure, computed properties (public domain)

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