2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

C36H41N5O4 — CID 10210971

About 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (PubChem CID 10210971) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
• PubChem CID: 10210971
• Molecular Formula: C36H41N5O4
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.32
• IUPAC Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
• SMILES: C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCOC)CC2)c1
• InChI: InChI=1S/C36H41N5O4/c1-5-20-45-31-13-14-33-32(23-31)35(29-11-9-28(10-12-29)26(2)3)38-36(43)41(33)24-27-7-6-8-30(22-27)37-34(42)25-40-17-15-39(16-18-40)19-21-44-4/h1,6-14,22-23,26H,15-21,24-25H2,2-4H3,(H,37,42)
• InChIKey: ORDNSHRYPJOLOS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The IUPAC name of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (CID 10210971) is 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCOC)CC2)c1.

What is the InChIKey of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

The InChIKey is ORDNSHRYPJOLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-5-20-45-31-13-14-33-32(23-31)35(29-11-9-28(10-12-29)26(2)3)38-36(43)41(33)24-27-7-6-8-30(22-27)37-34(42)25-40-17-15-39(16-18-40)19-21-44-4/h1,6-14,22-23,26H,15-21,24-25H2,2-4H3,(H,37,42).

What are the key properties of 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?

2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide has a molecular weight of 607.76 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 10210971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).