methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

C26H29N5O7 — CID 46369025

About methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate

methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (PubChem CID 46369025) has the molecular formula C26H29N5O7 and a molecular weight of 523.55 g/mol. Its IUPAC name is methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
• PubChem CID: 46369025
• Molecular Formula: C26H29N5O7
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.21
• IUPAC Name: methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H29N5O7/c1-38-25(34)18-6-11-21-22(17-18)27-26(35)30(24(21)33)12-4-2-3-5-23(32)29-15-13-28(14-16-29)19-7-9-20(10-8-19)31(36)37/h6-11,17H,2-5,12-16H2,1H3,(H,27,35)
• InChIKey: PALCJRCUBXMTCV-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 147.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?

The IUPAC name of methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate (CID 46369025) is methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?

The InChIKey is PALCJRCUBXMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O7/c1-38-25(34)18-6-11-21-22(17-18)27-26(35)30(24(21)33)12-4-2-3-5-23(32)29-15-13-28(14-16-29)19-7-9-20(10-8-19)31(36)37/h6-11,17H,2-5,12-16H2,1H3,(H,27,35).

What are the key properties of methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate?

methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[4-(4-nitrophenyl)piperazin-1-yl]-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46369025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).