4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide

C37H37N3O6 — CID 70685402

About 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide

4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide (PubChem CID 70685402) has the molecular formula C37H37N3O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide
• PubChem CID: 70685402
• Molecular Formula: C37H37N3O6
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C37H37N3O6/c1-36(2)18-28-33(30(41)20-36)32(25-11-8-12-27(17-25)46-22-23-9-6-5-7-10-23)34-29(19-37(3,4)21-31(34)42)39(28)38-35(43)24-13-15-26(16-14-24)40(44)45/h5-17,32H,18-22H2,1-4H3,(H,38,43)
• InChIKey: HJNPMZUKEPAIPL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide?

The IUPAC name of 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide (CID 70685402) is 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide.

What is the SMILES notation for 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide?

The canonical SMILES for 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide is CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide?

The InChIKey is HJNPMZUKEPAIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O6/c1-36(2)18-28-33(30(41)20-36)32(25-11-8-12-27(17-25)46-22-23-9-6-5-7-10-23)34-29(19-37(3,4)21-31(34)42)39(28)38-35(43)24-13-15-26(16-14-24)40(44)45/h5-17,32H,18-22H2,1-4H3,(H,38,43).

What are the key properties of 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide?

4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide has a molecular weight of 619.72 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide is sourced from PubChem (CID 70685402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).