4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C25H34N6O3S — CID 4316226

IUPAC4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIInChI=1S/C25H34N6O3S/c1-3-25(2)14-17-18(15-34-25)23(31-8-12-33-13-9-31)29-24-19(17)20-21(35-24)22(28-16-27-20)26-4-5-30-6-10-32-11-7-30/h16H,3-15H2,1-2H3,(H,26,27,28)
InChIKeyVZGCIEKBRKOJIN-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.06
Rot. Bonds6

About 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 4316226) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID4316226
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIInChI=1S/C25H34N6O3S/c1-3-25(2)14-17-18(15-34-25)23(31-8-12-33-13-9-31)29-24-19(17)20-21(35-24)22(28-16-27-20)26-4-5-30-6-10-32-11-7-30/h16H,3-15H2,1-2H3,(H,26,27,28)
InChIKeyVZGCIEKBRKOJIN-UHFFFAOYSA-N
XLogP3.06
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 4316226) is 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1.
What is the InChIKey of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is VZGCIEKBRKOJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-3-25(2)14-17-18(15-34-25)23(31-8-12-33-13-9-31)29-24-19(17)20-21(35-24)22(28-16-27-20)26-4-5-30-6-10-32-11-7-30/h16H,3-15H2,1-2H3,(H,26,27,28).
What are the key properties of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 498.65 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 4316226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).