4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C25H28N6OS — CID 11633996

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C25H28N6OS/c1-25(2)6-5-17-18(12-25)19-20-21(33-24(19)30-23(17)31-8-10-32-11-9-31)22(29-15-28-20)27-14-16-4-3-7-26-13-16/h3-4,7,13,15H,5-6,8-12,14H2,1-2H3,(H,27,28,29)
InChIKeyIKADFHCDTYOPKD-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.60
Rot. Bonds4

About 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 11633996) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11633996
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C25H28N6OS/c1-25(2)6-5-17-18(12-25)19-20-21(33-24(19)30-23(17)31-8-10-32-11-9-31)22(29-15-28-20)27-14-16-4-3-7-26-13-16/h3-4,7,13,15H,5-6,8-12,14H2,1-2H3,(H,27,28,29)
InChIKeyIKADFHCDTYOPKD-UHFFFAOYSA-N
XLogP4.60
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11633996) is 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is IKADFHCDTYOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-25(2)6-5-17-18(12-25)19-20-21(33-24(19)30-23(17)31-8-10-32-11-9-31)22(29-15-28-20)27-14-16-4-3-7-26-13-16/h3-4,7,13,15H,5-6,8-12,14H2,1-2H3,(H,27,28,29).
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 460.61 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 11633996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).