4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C29H14N8OS — CID 138721956

IUPAC4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(c1)c1nccnc1n2-c1cnc2oc3ncc(-c4nccc5c4sc4cncnc45)cc3c2c1
InChIInChI=1S/C29H14N8OS/c1-2-4-21-17(3-1)25-27(33-8-7-32-25)37(21)16-10-20-19-9-15(11-34-28(19)38-29(20)35-12-16)23-26-18(5-6-31-23)24-22(39-26)13-30-14-36-24/h1-14H
InChIKeyLPVQPPXZEXOLRG-UHFFFAOYSA-N
MW522.55 g/mol
LogP6.48
Rot. Bonds2

About 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138721956) has the molecular formula C29H14N8OS and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138721956
Molecular FormulaC29H14N8OS
Molecular Weight522.55 g/mol
Exact Mass522.10
IUPAC Name4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(c1)c1nccnc1n2-c1cnc2oc3ncc(-c4nccc5c4sc4cncnc45)cc3c2c1
InChIInChI=1S/C29H14N8OS/c1-2-4-21-17(3-1)25-27(33-8-7-32-25)37(21)16-10-20-19-9-15(11-34-28(19)38-29(20)35-12-16)23-26-18(5-6-31-23)24-22(39-26)13-30-14-36-24/h1-14H
InChIKeyLPVQPPXZEXOLRG-UHFFFAOYSA-N
XLogP6.48
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138721956) is 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc2c(c1)c1nccnc1n2-c1cnc2oc3ncc(-c4nccc5c4sc4cncnc45)cc3c2c1.
What is the InChIKey of 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LPVQPPXZEXOLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14N8OS/c1-2-4-21-17(3-1)25-27(33-8-7-32-25)37(21)16-10-20-19-9-15(11-34-28(19)38-29(20)35-12-16)23-26-18(5-6-31-23)24-22(39-26)13-30-14-36-24/h1-14H.
What are the key properties of 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 522.55 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazino[2,3-b]indol-5-yl-12-(8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138721956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).