N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)

C107H110N20O12S4 — CID 157188928

About N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)

N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide) (PubChem CID 157188928) has the molecular formula C107H110N20O12S4 and a molecular weight of 1996.45 g/mol. Its IUPAC name is N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide).

Molecular Properties

• Compound Name: N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)
• PubChem CID: 157188928
• Molecular Formula: C107H110N20O12S4
• Molecular Weight: 1996.45 g/mol
• Exact Mass: 1994.75
• IUPAC Name: N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)
• SMILES: C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSC5)cc4c3n2)C1.C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSCC5)cc4c3n2)C1.CCCCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5c4C=CC5)nc3c2c1.CCCNCc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5c4C=CC5)nc3c2c1.O=S=O.O=S=O
• InChI: InChI=1S/C28H31N5O2.C27H27N5O2S.C26H25N5O2S.C26H27N5O2.2O2S/c1-3-4-11-32(2)18-19-16-23-24-25(35-28(23)29-17-19)27(33-12-14-34-15-13-33)31-26(30-24)22-10-6-8-20-7-5-9-21(20)22;1-3-19-4-2-6-21(20(19)5-1)25-29-23-22-15-18(17-31-9-13-35-14-10-31)16-28-27(22)34-24(23)26(30-25)32-7-11-33-12-8-32;1-3-18-4-2-6-20(19(18)5-1)24-28-22-21-13-17(15-30-9-12-34-16-30)14-27-26(21)33-23(22)25(29-24)31-7-10-32-11-8-31;1-2-9-27-15-17-14-21-22-23(33-26(21)28-16-17)25(31-10-12-32-13-11-31)30-24(29-22)20-8-4-6-18-5-3-7-19(18)20;2*1-3-2/h5-6,8-10,16-17H,3-4,7,11-15,18H2,1-2H3;1-2,4-6,15-16H,3,7-14,17H2;1-2,4-6,13-14H,3,7-12,15-16H2;3-4,6-8,14,16,27H,2,5,9-13,15H2,1H3
• InChIKey: APLQIEALRNDLBT-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 347.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.45
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)?

The IUPAC name of N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide) (CID 157188928) is N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide).

What is the SMILES notation for N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)?

The canonical SMILES for N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide) is C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSC5)cc4c3n2)C1.C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCSCC5)cc4c3n2)C1.CCCCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5c4C=CC5)nc3c2c1.CCCNCc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5c4C=CC5)nc3c2c1.O=S=O.O=S=O.

What is the InChIKey of N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)?

The InChIKey is APLQIEALRNDLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C27H27N5O2S.C26H25N5O2S.C26H27N5O2.2O2S/c1-3-4-11-32(2)18-19-16-23-24-25(35-28(23)29-17-19)27(33-12-14-34-15-13-33)31-26(30-24)22-10-6-8-20-7-5-9-21(20)22;1-3-19-4-2-6-21(20(19)5-1)25-29-23-22-15-18(17-31-9-13-35-14-10-31)16-28-27(22)34-24(23)26(30-25)32-7-11-33-12-8-32;1-3-18-4-2-6-20(19(18)5-1)24-28-22-21-13-17(15-30-9-12-34-16-30)14-27-26(21)33-23(22)25(29-24)31-7-10-32-11-8-31;1-2-9-27-15-17-14-21-22-23(33-26(21)28-16-17)25(31-10-12-32-13-11-31)30-24(29-22)20-8-4-6-18-5-3-7-19(18)20;2*1-3-2/h5-6,8-10,16-17H,3-4,7,11-15,18H2,1-2H3;1-2,4-6,15-16H,3,7-14,17H2;1-2,4-6,13-14H,3,7-12,15-16H2;3-4,6-8,14,16,27H,2,5,9-13,15H2,1H3;;.

What are the key properties of N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide)?

N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide) has a molecular weight of 1996.45 g/mol, XLogP of 16.82, 21 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-N-methylbutan-1-amine;N-[[4-(1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]propan-1-amine;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(1,3-thiazolidin-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-inden-4-yl)-6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(sulfur dioxide) is sourced from PubChem (CID 157188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).