13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine

C24H28N6O2S — CID 11662683

IUPAC13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine
SMILESCOCCNc1ncnc2c1sc1nc(N(C)Cc3cccnc3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H28N6O2S/c1-24(2)10-16-17(13-32-24)22(30(3)12-15-6-5-7-25-11-15)29-23-18(16)19-20(33-23)21(28-14-27-19)26-8-9-31-4/h5-7,11,14H,8-10,12-13H2,1-4H3,(H,26,27,28)
InChIKeyWJQPNVSHIXSUJV-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.18
Rot. Bonds7

About 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine

13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine (PubChem CID 11662683) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine.

Molecular Properties

Compound Name13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine
PubChem CID11662683
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine
SMILESCOCCNc1ncnc2c1sc1nc(N(C)Cc3cccnc3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C24H28N6O2S/c1-24(2)10-16-17(13-32-24)22(30(3)12-15-6-5-7-25-11-15)29-23-18(16)19-20(33-23)21(28-14-27-19)26-8-9-31-4/h5-7,11,14H,8-10,12-13H2,1-4H3,(H,26,27,28)
InChIKeyWJQPNVSHIXSUJV-UHFFFAOYSA-N
XLogP4.18
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine?
The IUPAC name of 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine (CID 11662683) is 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine.
What is the SMILES notation for 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine?
The canonical SMILES for 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine is COCCNc1ncnc2c1sc1nc(N(C)Cc3cccnc3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine?
The InChIKey is WJQPNVSHIXSUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-24(2)10-16-17(13-32-24)22(30(3)12-15-6-5-7-25-11-15)29-23-18(16)19-20(33-23)21(28-14-27-19)26-8-9-31-4/h5-7,11,14H,8-10,12-13H2,1-4H3,(H,26,27,28).
What are the key properties of 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine?
13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine has a molecular weight of 464.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-N-(2-methoxyethyl)-8-N,4,4-trimethyl-8-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-hexaene-8,13-diamine is sourced from PubChem (CID 11662683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).