8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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

C24H28N6O — CID 56642658

IUPAC8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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
SMILESCCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C24H28N6O/c1-5-30(4)22-16-8-9-24(2,3)11-17(16)18-19-20(31-23(18)29-22)21(28-14-27-19)26-13-15-7-6-10-25-12-15/h6-7,10,12,14H,5,8-9,11,13H2,1-4H3,(H,26,27,28)
InChIKeyWXDAFRGTHFUIST-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.75
Rot. Bonds5

About 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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

8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 56642658) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 Name8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 CID56642658
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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
SMILESCCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C24H28N6O/c1-5-30(4)22-16-8-9-24(2,3)11-17(16)18-19-20(31-23(18)29-22)21(28-14-27-19)26-13-15-7-6-10-25-12-15/h6-7,10,12,14H,5,8-9,11,13H2,1-4H3,(H,26,27,28)
InChIKeyWXDAFRGTHFUIST-UHFFFAOYSA-N
XLogP4.75
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 56642658) is 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 CCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2.
What is the InChIKey of 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 WXDAFRGTHFUIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-5-30(4)22-16-8-9-24(2,3)11-17(16)18-19-20(31-23(18)29-22)21(28-14-27-19)26-13-15-7-6-10-25-12-15/h6-7,10,12,14H,5,8-9,11,13H2,1-4H3,(H,26,27,28).
What are the key properties of 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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?
8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 416.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-ethyl-8-N,4,4-trimethyl-13-N-(pyridin-3-ylmethyl)-11-oxa-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 56642658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).