4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide

C53H52N12O6S2 — CID 126621050

IUPAC4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide
SMILESCOc1ccc2[nH]ccc2c1-c1nc(N2CCOC(c3ccc(-c4nc(N5CCOCC5)c5oc6ncc(CN7CCSCC7)cc6c5n4)c4cc[nH]c34)C2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1
InChIInChI=1S/C53H52N12O6S2/c1-67-40-5-4-39-35(7-8-54-39)42(40)49-59-45-38-25-32(29-63-15-22-73(66)23-16-63)27-57-53(38)71-47(45)51(61-49)65-12-19-69-41(30-65)36-3-2-34(33-6-9-55-43(33)36)48-58-44-37-24-31(28-62-13-20-72-21-14-62)26-56-52(37)70-46(44)50(60-48)64-10-17-68-18-11-64/h2-9,24-27,41,54-55H,10-23,28-30H2,1H3
InChIKeyPHQAXNJEGYFGIO-UHFFFAOYSA-N
MW1017.21 g/mol
LogP7.69
Rot. Bonds10

About 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide

4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide (PubChem CID 126621050) has the molecular formula C53H52N12O6S2 and a molecular weight of 1017.21 g/mol. Its IUPAC name is 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide
PubChem CID126621050
Molecular FormulaC53H52N12O6S2
Molecular Weight1017.21 g/mol
Exact Mass1016.36
IUPAC Name4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide
SMILESCOc1ccc2[nH]ccc2c1-c1nc(N2CCOC(c3ccc(-c4nc(N5CCOCC5)c5oc6ncc(CN7CCSCC7)cc6c5n4)c4cc[nH]c34)C2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1
InChIInChI=1S/C53H52N12O6S2/c1-67-40-5-4-39-35(7-8-54-39)42(40)49-59-45-38-25-32(29-63-15-22-73(66)23-16-63)27-57-53(38)71-47(45)51(61-49)65-12-19-69-41(30-65)36-3-2-34(33-6-9-55-43(33)36)48-58-44-37-24-31(28-62-13-20-72-21-14-62)26-56-52(37)70-46(44)50(60-48)64-10-17-68-18-11-64/h2-9,24-27,41,54-55H,10-23,28-30H2,1H3
InChIKeyPHQAXNJEGYFGIO-UHFFFAOYSA-N
XLogP7.69
TPSA192.92 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.21
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide (CID 126621050) is 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide is COc1ccc2[nH]ccc2c1-c1nc(N2CCOC(c3ccc(-c4nc(N5CCOCC5)c5oc6ncc(CN7CCSCC7)cc6c5n4)c4cc[nH]c34)C2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1.
What is the InChIKey of 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide?
The InChIKey is PHQAXNJEGYFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N12O6S2/c1-67-40-5-4-39-35(7-8-54-39)42(40)49-59-45-38-25-32(29-63-15-22-73(66)23-16-63)27-57-53(38)71-47(45)51(61-49)65-12-19-69-41(30-65)36-3-2-34(33-6-9-55-43(33)36)48-58-44-37-24-31(28-62-13-20-72-21-14-62)26-56-52(37)70-46(44)50(60-48)64-10-17-68-18-11-64/h2-9,24-27,41,54-55H,10-23,28-30H2,1H3.
What are the key properties of 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide?
4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide has a molecular weight of 1017.21 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methoxy-1H-indol-4-yl)-6-[2-[4-[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-hexaen-4-yl]-1H-indol-7-yl]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]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 126621050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).