2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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

C54H58N12O6S2 — CID 145260732

About 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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

2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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 (PubChem CID 145260732) has the molecular formula C54H58N12O6S2 and a molecular weight of 1035.27 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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.

Molecular Properties

• Compound Name: 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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
• PubChem CID: 145260732
• Molecular Formula: C54H58N12O6S2
• Molecular Weight: 1035.27 g/mol
• Exact Mass: 1034.40
• IUPAC Name: 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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
• SMILES: CCS(=O)(=O)CCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.Cc1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6CCSCC6)cc5c4n3)cccc2[nH]1
• InChI: InChI=1S/C27H30N6O4S.C27H28N6O2S/c1-3-38(34,35)14-11-32(2)17-18-15-21-23-24(37-27(21)29-16-18)26(33-9-12-36-13-10-33)31-25(30-23)20-5-4-6-22-19(20)7-8-28-22;1-17-13-20-19(3-2-4-22(20)29-17)25-30-23-21-14-18(16-32-7-11-36-12-8-32)15-28-27(21)35-24(23)26(31-25)33-5-9-34-10-6-33/h4-8,15-16,28H,3,9-14,17H2,1-2H3;2-4,13-15,29H,5-12,16H2,1H3
• InChIKey: BRRJNWHVDHIKIQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 200.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.27
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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?

The IUPAC name of 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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 (CID 145260732) is 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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.

What is the SMILES notation for 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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?

The canonical SMILES for 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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 is CCS(=O)(=O)CCN(C)Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3c2c1.Cc1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6CCSCC6)cc5c4n3)cccc2[nH]1.

What is the InChIKey of 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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?

The InChIKey is BRRJNWHVDHIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S.C27H28N6O2S/c1-3-38(34,35)14-11-32(2)17-18-15-21-23-24(37-27(21)29-16-18)26(33-9-12-36-13-10-33)31-25(30-23)20-5-4-6-22-19(20)7-8-28-22;1-17-13-20-19(3-2-4-22(20)29-17)25-30-23-21-14-18(16-32-7-11-36-12-8-32)15-28-27(21)35-24(23)26(31-25)33-5-9-34-10-6-33/h4-8,15-16,28H,3,9-14,17H2,1-2H3;2-4,13-15,29H,5-12,16H2,1H3.

What are the key properties of 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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?

2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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 has a molecular weight of 1035.27 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfonyl-N-[[4-(1H-indol-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-methylethanamine;4-(2-methyl-1H-indol-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 is sourced from PubChem (CID 145260732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).