4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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

C25H28N6O2S — CID 11641459

IUPAC4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C25H28N6O2S/c1-3-25(2)11-17-18(14-33-25)23(31-7-9-32-10-8-31)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-5-4-6-26-12-16/h4-6,12,15H,3,7-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyNXWVSEYZIDUTJQ-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.32
Rot. Bonds5

About 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 11641459) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 CID11641459
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C25H28N6O2S/c1-3-25(2)11-17-18(14-33-25)23(31-7-9-32-10-8-31)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-5-4-6-26-12-16/h4-6,12,15H,3,7-11,13-14H2,1-2H3,(H,27,28,29)
InChIKeyNXWVSEYZIDUTJQ-UHFFFAOYSA-N
XLogP4.32
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 11641459) is 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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(NCc5cccnc5)ncnc4c23)CO1.
What is the InChIKey of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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 NXWVSEYZIDUTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-3-25(2)11-17-18(14-33-25)23(31-7-9-32-10-8-31)30-24-19(17)20-21(34-24)22(29-15-28-20)27-13-16-5-4-6-26-12-16/h4-6,12,15H,3,7-11,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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 476.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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 11641459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).