N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C39H36N8O5 — CID 123763505

About N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 123763505) has the molecular formula C39H36N8O5 and a molecular weight of 696.77 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
• PubChem CID: 123763505
• Molecular Formula: C39H36N8O5
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.28
• IUPAC Name: N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
• SMILES: CCOCCNc1nc(-c2cccc(-c3ccc4c(n3)oc3c(NCCOCC)nc(-c5cccc(OC)c5)nc34)c2)nc2c1oc1ncccc12
• InChI: InChI=1S/C39H36N8O5/c1-4-49-19-17-40-36-32-30(27-13-8-16-42-38(27)51-32)44-34(46-36)24-10-6-9-23(21-24)29-15-14-28-31-33(52-39(28)43-29)37(41-18-20-50-5-2)47-35(45-31)25-11-7-12-26(22-25)48-3/h6-16,21-22H,4-5,17-20H2,1-3H3,(H,40,44,46)(H,41,45,47)
• InChIKey: AWXGVAKJGOIMPU-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 155.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?

The IUPAC name of N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 123763505) is N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

What is the SMILES notation for N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?

The canonical SMILES for N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is CCOCCNc1nc(-c2cccc(-c3ccc4c(n3)oc3c(NCCOCC)nc(-c5cccc(OC)c5)nc34)c2)nc2c1oc1ncccc12.

What is the InChIKey of N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?

The InChIKey is AWXGVAKJGOIMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N8O5/c1-4-49-19-17-40-36-32-30(27-13-8-16-42-38(27)51-32)44-34(46-36)24-10-6-9-23(21-24)29-15-14-28-31-33(52-39(28)43-29)37(41-18-20-50-5-2)47-35(45-31)25-11-7-12-26(22-25)48-3/h6-16,21-22H,4-5,17-20H2,1-3H3,(H,40,44,46)(H,41,45,47).

What are the key properties of N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?

N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 696.77 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-11-[3-[6-(2-ethoxyethylamino)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-4-(3-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 123763505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).