8-N-ethyl-4,4-dimethyl-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

C23H26N6O — CID 56642659

IUPAC8-N-ethyl-4,4-dimethyl-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
SMILESCCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C23H26N6O/c1-4-25-20-15-7-8-23(2,3)10-16(15)17-18-19(30-22(17)29-20)21(28-13-27-18)26-12-14-6-5-9-24-11-14/h5-6,9,11,13H,4,7-8,10,12H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyKUWSQRWJCOFAGZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.72
Rot. Bonds5

About 8-N-ethyl-4,4-dimethyl-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-4,4-dimethyl-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 56642659) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 8-N-ethyl-4,4-dimethyl-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-4,4-dimethyl-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 CID56642659
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name8-N-ethyl-4,4-dimethyl-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
SMILESCCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C23H26N6O/c1-4-25-20-15-7-8-23(2,3)10-16(15)17-18-19(30-22(17)29-20)21(28-13-27-18)26-12-14-6-5-9-24-11-14/h5-6,9,11,13H,4,7-8,10,12H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyKUWSQRWJCOFAGZ-UHFFFAOYSA-N
XLogP4.72
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-N-ethyl-4,4-dimethyl-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-4,4-dimethyl-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-4,4-dimethyl-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 56642659) is 8-N-ethyl-4,4-dimethyl-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-4,4-dimethyl-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-4,4-dimethyl-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 CCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2.
What is the InChIKey of 8-N-ethyl-4,4-dimethyl-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 KUWSQRWJCOFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-4-25-20-15-7-8-23(2,3)10-16(15)17-18-19(30-22(17)29-20)21(28-13-27-18)26-12-14-6-5-9-24-11-14/h5-6,9,11,13H,4,7-8,10,12H2,1-3H3,(H,25,29)(H,26,27,28).
What are the key properties of 8-N-ethyl-4,4-dimethyl-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-4,4-dimethyl-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 402.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-ethyl-4,4-dimethyl-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 56642659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).