4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine

C18H20N4OS2 — CID 3430876

IUPAC4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine
SMILESCC1(C)Cc2nc3sc4c(N5CCOCC5)ncnc4c3cc2CS1
InChIInChI=1S/C18H20N4OS2/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)21-13)16(20-10-19-14)22-3-5-23-6-4-22/h7,10H,3-6,8-9H2,1-2H3
InChIKeyMCGDOEDIUUKKRH-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.64
Rot. Bonds1

About 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine

4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine (PubChem CID 3430876) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine.

Molecular Properties

Compound Name4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine
PubChem CID3430876
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine
SMILESCC1(C)Cc2nc3sc4c(N5CCOCC5)ncnc4c3cc2CS1
InChIInChI=1S/C18H20N4OS2/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)21-13)16(20-10-19-14)22-3-5-23-6-4-22/h7,10H,3-6,8-9H2,1-2H3
InChIKeyMCGDOEDIUUKKRH-UHFFFAOYSA-N
XLogP3.64
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine?
The IUPAC name of 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine (CID 3430876) is 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine.
What is the SMILES notation for 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine?
The canonical SMILES for 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine is CC1(C)Cc2nc3sc4c(N5CCOCC5)ncnc4c3cc2CS1.
What is the InChIKey of 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine?
The InChIKey is MCGDOEDIUUKKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)21-13)16(20-10-19-14)22-3-5-23-6-4-22/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine?
4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine has a molecular weight of 372.52 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-yl)morpholine is sourced from PubChem (CID 3430876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).