4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

C21H26N4OS — CID 4304197

IUPAC4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCc1nc2sc3c(N4CCCCC4C)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H26N4OS/c1-12-7-5-6-8-25(12)19-18-17(22-11-23-19)16-14-9-21(3,4)26-10-15(14)13(2)24-20(16)27-18/h11-12H,5-10H2,1-4H3
InChIKeyJWRDZQFVEUYEQN-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.78
Rot. Bonds1

About 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (PubChem CID 4304197) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
PubChem CID4304197
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCc1nc2sc3c(N4CCCCC4C)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H26N4OS/c1-12-7-5-6-8-25(12)19-18-17(22-11-23-19)16-14-9-21(3,4)26-10-15(14)13(2)24-20(16)27-18/h11-12H,5-10H2,1-4H3
InChIKeyJWRDZQFVEUYEQN-UHFFFAOYSA-N
XLogP4.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The IUPAC name of 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (CID 4304197) is 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The canonical SMILES for 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is Cc1nc2sc3c(N4CCCCC4C)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The InChIKey is JWRDZQFVEUYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-12-7-5-6-8-25(12)19-18-17(22-11-23-19)16-14-9-21(3,4)26-10-15(14)13(2)24-20(16)27-18/h11-12H,5-10H2,1-4H3.
What are the key properties of 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene has a molecular weight of 382.53 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-13-(2-methylpiperidin-1-yl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 4304197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).