3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione

C26H28N6O6 — CID 22923556

About 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione

3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione (PubChem CID 22923556) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione
• PubChem CID: 22923556
• Molecular Formula: C26H28N6O6
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.21
• IUPAC Name: 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione
• SMILES: CCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C26H28N6O6/c1-4-9-30-21-6-5-17(32(35)36)12-19(21)25(33)31(26(30)34)16-7-10-29(11-8-16)24-18-13-22(37-2)23(38-3)14-20(18)27-15-28-24/h5-6,12-16H,4,7-11H2,1-3H3
• InChIKey: NGYGPWRHBNYBOC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 134.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?

The IUPAC name of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione (CID 22923556) is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione.

What is the SMILES notation for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?

The canonical SMILES for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione is CCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?

The InChIKey is NGYGPWRHBNYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-4-9-30-21-6-5-17(32(35)36)12-19(21)25(33)31(26(30)34)16-7-10-29(11-8-16)24-18-13-22(37-2)23(38-3)14-20(18)27-15-28-24/h5-6,12-16H,4,7-11H2,1-3H3.

What are the key properties of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?

3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione has a molecular weight of 520.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione is sourced from PubChem (CID 22923556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).