5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid

C39H31N15O6 — CID 146271135

About 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid

5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid (PubChem CID 146271135) has the molecular formula C39H31N15O6 and a molecular weight of 805.78 g/mol. Its IUPAC name is 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid
• PubChem CID: 146271135
• Molecular Formula: C39H31N15O6
• Molecular Weight: 805.78 g/mol
• Exact Mass: 805.26
• IUPAC Name: 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid
• SMILES: CCOC(=O)c1ccc(CCn2ncc3c2nc(Nc2nn(CCc4ccc(C(=O)O)nc4)c4nc(N)n5nc(-c6ccco6)nc5c24)n2nc(-c4ccco4)nc32)cc1
• InChI: InChI=1S/C39H31N15O6/c1-2-58-37(57)23-10-7-21(8-11-23)13-15-51-32-24(20-42-51)33-43-29(26-5-3-17-59-26)50-54(33)39(47-32)45-31-28-34(52(48-31)16-14-22-9-12-25(36(55)56)41-19-22)46-38(40)53-35(28)44-30(49-53)27-6-4-18-60-27/h3-12,17-20H,2,13-16H2,1H3,(H2,40,46)(H,55,56)(H,45,47,48)
• InChIKey: LVVOUPPQPDURMO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 262.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid (CID 146271135) is 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid is CCOC(=O)c1ccc(CCn2ncc3c2nc(Nc2nn(CCc4ccc(C(=O)O)nc4)c4nc(N)n5nc(-c6ccco6)nc5c24)n2nc(-c4ccco4)nc32)cc1.

What is the InChIKey of 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid?

The InChIKey is LVVOUPPQPDURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N15O6/c1-2-58-37(57)23-10-7-21(8-11-23)13-15-51-32-24(20-42-51)33-43-29(26-5-3-17-59-26)50-54(33)39(47-32)45-31-28-34(52(48-31)16-14-22-9-12-25(36(55)56)41-19-22)46-38(40)53-35(28)44-30(49-53)27-6-4-18-60-27/h3-12,17-20H,2,13-16H2,1H3,(H2,40,46)(H,55,56)(H,45,47,48).

What are the key properties of 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid?

5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid has a molecular weight of 805.78 g/mol, XLogP of 4.86, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[7-amino-12-[[10-[2-(4-ethoxycarbonylphenyl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146271135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).