4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide

C33H33N5O5 — CID 10281714

About 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10281714) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 10281714
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OC
• InChI: InChI=1S/C33H33N5O5/c1-40-17-18-42-31-21-29-28(20-30(31)41-2)32(35-22-34-29)37-13-15-38(16-14-37)33(39)36-25-8-11-26(12-9-25)43-27-10-7-23-5-3-4-6-24(23)19-27/h3-12,19-22H,13-18H2,1-2H3,(H,36,39)
• InChIKey: YNQJCOMRDQJVNA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide (CID 10281714) is 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OC.

What is the InChIKey of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is YNQJCOMRDQJVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-40-17-18-42-31-21-29-28(20-30(31)41-2)32(35-22-34-29)37-13-15-38(16-14-37)33(39)36-25-8-11-26(12-9-25)43-27-10-7-23-5-3-4-6-24(23)19-27/h3-12,19-22H,13-18H2,1-2H3,(H,36,39).

What are the key properties of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?

4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10281714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).