2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

C40H49N11O4 — CID 15981946

About 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate

2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (PubChem CID 15981946) has the molecular formula C40H49N11O4 and a molecular weight of 747.91 g/mol. Its IUPAC name is 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
• PubChem CID: 15981946
• Molecular Formula: C40H49N11O4
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.40
• IUPAC Name: 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
• SMILES: CCCCC(CC)COC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)=NC4=NC(c5ccnn5C)=NC(=N2)N34)cc1
• InChI: InChI=1S/C40H49N11O4/c1-6-10-12-26(8-3)24-54-34(52)28-14-18-30(19-15-28)42-36-46-38-44-33(32-22-23-41-50(32)5)45-39-47-37(49-40(48-36)51(38)39)43-31-20-16-29(17-21-31)35(53)55-25-27(9-4)13-11-7-2/h14-23,26-27H,6-13,24-25H2,1-5H3,(H2,42,43,44,45,46,47,48,49)
• InChIKey: VSWASXQYOCLOGD-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 171.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?

The IUPAC name of 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate (CID 15981946) is 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate.

What is the SMILES notation for 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?

The canonical SMILES for 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is CCCCC(CC)COC(=O)c1ccc(NC2=NC3=NC(Nc4ccc(C(=O)OCC(CC)CCCC)cc4)=NC4=NC(c5ccnn5C)=NC(=N2)N34)cc1.

What is the InChIKey of 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?

The InChIKey is VSWASXQYOCLOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N11O4/c1-6-10-12-26(8-3)24-54-34(52)28-14-18-30(19-15-28)42-36-46-38-44-33(32-22-23-41-50(32)5)45-39-47-37(49-40(48-36)51(38)39)43-31-20-16-29(17-21-31)35(53)55-25-27(9-4)13-11-7-2/h14-23,26-27H,6-13,24-25H2,1-5H3,(H2,42,43,44,45,46,47,48,49).

What are the key properties of 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate?

2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate has a molecular weight of 747.91 g/mol, XLogP of 7.26, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4-[[7-[4-(2-ethylhexoxycarbonyl)anilino]-11-(2-methylpyrazol-3-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate is sourced from PubChem (CID 15981946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).