3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid

C27H36N2O3 — CID 110075616

About 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid

3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid (PubChem CID 110075616) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid
• PubChem CID: 110075616
• Molecular Formula: C27H36N2O3
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.27
• IUPAC Name: 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cccc(C(=O)O)c3)ccc21
• InChI: InChI=1S/C27H36N2O3/c1-20(2)18-28-14-7-5-4-6-8-15-29(21(3)30)26-13-12-23(17-25(26)19-28)22-10-9-11-24(16-22)27(31)32/h9-13,16-17,20H,4-8,14-15,18-19H2,1-3H3,(H,31,32)
• InChIKey: UQXHIUXDIMGHJF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid?

The IUPAC name of 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid (CID 110075616) is 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid.

What is the SMILES notation for 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid?

The canonical SMILES for 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(-c3cccc(C(=O)O)c3)ccc21.

What is the InChIKey of 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid?

The InChIKey is UQXHIUXDIMGHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-20(2)18-28-14-7-5-4-6-8-15-29(21(3)30)26-13-12-23(17-25(26)19-28)22-10-9-11-24(16-22)27(31)32/h9-13,16-17,20H,4-8,14-15,18-19H2,1-3H3,(H,31,32).

What are the key properties of 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid?

3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid has a molecular weight of 436.60 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzoic acid is sourced from PubChem (CID 110075616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).