4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C₃₂H₄₄N₆O₄ — CID 10231813

About 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10231813) has the molecular formula C₃₂H₄₄N₆O₄ and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 10231813
• Molecular Formula: C₃₂H₄₄N₆O₄
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.34
• IUPAC Name: 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C32H44N6O4/c1-23(2)42-26-8-6-25(7-9-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-5-12-36-13-10-24(3)11-14-36/h6-9,20-24H,5,10-19H2,1-4H3,(H,35,39)
• InChIKey: PSNOTDXLJIXMTC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.28
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-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10231813) is 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is PSNOTDXLJIXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-23(2)42-26-8-6-25(7-9-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-5-12-36-13-10-24(3)11-14-36/h6-9,20-24H,5,10-19H2,1-4H3,(H,35,39).

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

4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10231813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10231813 — identifiers, structure, computed properties (public domain)

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