4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C56H54N12O6 — CID 138496170

About 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138496170) has the molecular formula C56H54N12O6 and a molecular weight of 991.13 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 138496170
• Molecular Formula: C56H54N12O6
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.43
• IUPAC Name: 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1cc(-c2nc(N3CCOC(c4ccc(-c5nc(N6CCOCC6)c6oc7ncc(CN8C[C@@H]9C[C@H]8CO9)cc7c6n5)c5cc[nH]c45)C3)c3oc4ncc(CN5CCC6(CC5)COC6)cc4c3n2)c2cc[nH]c2c1
• InChI: InChI=1S/C56H54N12O6/c1-2-38(36-6-10-57-43(36)3-1)50-61-47-41-20-32(25-65-12-8-56(9-13-65)30-70-31-56)23-59-54(41)74-49(47)53(64-50)67-16-19-71-44(28-67)40-5-4-39(37-7-11-58-45(37)40)51-62-46-42-21-33(26-68-27-35-22-34(68)29-72-35)24-60-55(42)73-48(46)52(63-51)66-14-17-69-18-15-66/h1-7,10-11,20-21,23-24,34-35,44,57-58H,8-9,12-19,22,25-31H2/t34-,35-,44?/m0/s1
• InChIKey: VAZYQKFTHFWXCC-CIKQOIAFSA-N
• XLogP: 8.15
• TPSA: 185.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138496170) is 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2nc(N3CCOC(c4ccc(-c5nc(N6CCOCC6)c6oc7ncc(CN8C[C@@H]9C[C@H]8CO9)cc7c6n5)c5cc[nH]c45)C3)c3oc4ncc(CN5CCC6(CC5)COC6)cc4c3n2)c2cc[nH]c2c1.

What is the InChIKey of 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is VAZYQKFTHFWXCC-CIKQOIAFSA-N. The full InChI is InChI=1S/C56H54N12O6/c1-2-38(36-6-10-57-43(36)3-1)50-61-47-41-20-32(25-65-12-8-56(9-13-65)30-70-31-56)23-59-54(41)74-49(47)53(64-50)67-16-19-71-44(28-67)40-5-4-39(37-7-11-58-45(37)40)51-62-46-42-21-33(26-68-27-35-22-34(68)29-72-35)24-60-55(42)73-48(46)52(63-51)66-14-17-69-18-15-66/h1-7,10-11,20-21,23-24,34-35,44,57-58H,8-9,12-19,22,25-31H2/t34-,35-,44?/m0/s1.

What are the key properties of 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 991.13 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-4-yl)-6-[2-[4-[6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indol-7-yl]morpholin-4-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138496170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).