8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine

C24H36N6OS — CID 151687325

IUPAC8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine
SMILESCCC1(NC)N=c2sc3c(NCCN4CCOCC4)ncnc3c2=C2CC(C)(C)CCC21
InChIInChI=1S/C24H36N6OS/c1-5-24(25-4)17-6-7-23(2,3)14-16(17)18-19-20(32-22(18)29-24)21(28-15-27-19)26-8-9-30-10-12-31-13-11-30/h15,17,25H,5-14H2,1-4H3,(H,26,27,28)
InChIKeyRBUWZFNNVRLACM-UHFFFAOYSA-N
MW456.66 g/mol
LogP2.37
Rot. Bonds6

About 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine

8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine (PubChem CID 151687325) has the molecular formula C24H36N6OS and a molecular weight of 456.66 g/mol. Its IUPAC name is 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine.

Molecular Properties

Compound Name8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine
PubChem CID151687325
Molecular FormulaC24H36N6OS
Molecular Weight456.66 g/mol
Exact Mass456.27
IUPAC Name8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine
SMILESCCC1(NC)N=c2sc3c(NCCN4CCOCC4)ncnc3c2=C2CC(C)(C)CCC21
InChIInChI=1S/C24H36N6OS/c1-5-24(25-4)17-6-7-23(2,3)14-16(17)18-19-20(32-22(18)29-24)21(28-15-27-19)26-8-9-30-10-12-31-13-11-30/h15,17,25H,5-14H2,1-4H3,(H,26,27,28)
InChIKeyRBUWZFNNVRLACM-UHFFFAOYSA-N
XLogP2.37
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine?
The IUPAC name of 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine (CID 151687325) is 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine.
What is the SMILES notation for 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine?
The canonical SMILES for 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine is CCC1(NC)N=c2sc3c(NCCN4CCOCC4)ncnc3c2=C2CC(C)(C)CCC21.
What is the InChIKey of 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine?
The InChIKey is RBUWZFNNVRLACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6OS/c1-5-24(25-4)17-6-7-23(2,3)14-16(17)18-19-20(32-22(18)29-24)21(28-15-27-19)26-8-9-30-10-12-31-13-11-30/h15,17,25H,5-14H2,1-4H3,(H,26,27,28).
What are the key properties of 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine?
8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine has a molecular weight of 456.66 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,9,12(17),13,15-pentaene-8,13-diamine is sourced from PubChem (CID 151687325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).