8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C25H29N5O2S — CID 11705339

IUPAC8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIInChI=1S/C25H29N5O2S/c1-25(2)5-3-17-18(13-25)19-21-22(33-24(19)29-20(17)16-4-10-32-14-16)23(28-15-27-21)26-6-7-30-8-11-31-12-9-30/h4,10,14-15H,3,5-9,11-13H2,1-2H3,(H,26,27,28)
InChIKeyDIQPQAKBMJIODR-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.76
Rot. Bonds5

About 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 11705339) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 Name8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11705339
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIInChI=1S/C25H29N5O2S/c1-25(2)5-3-17-18(13-25)19-21-22(33-24(19)29-20(17)16-4-10-32-14-16)23(28-15-27-21)26-6-7-30-8-11-31-12-9-30/h4,10,14-15H,3,5-9,11-13H2,1-2H3,(H,26,27,28)
InChIKeyDIQPQAKBMJIODR-UHFFFAOYSA-N
XLogP4.76
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11705339) is 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1.
What is the InChIKey of 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 DIQPQAKBMJIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-25(2)5-3-17-18(13-25)19-21-22(33-24(19)29-20(17)16-4-10-32-14-16)23(28-15-27-21)26-6-7-30-8-11-31-12-9-30/h4,10,14-15H,3,5-9,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 463.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-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 11705339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).