8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene

C24H27N5 — CID 123592363

IUPAC8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
SMILESCCC1CCC2N(c3ccccc3C1CC)c1cncnc1N2c1ccncc1
InChIInChI=1S/C24H27N5/c1-3-17-9-10-23-28(18-11-13-25-14-12-18)24-22(15-26-16-27-24)29(23)21-8-6-5-7-20(21)19(17)4-2/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3
InChIKeyXBJYUBINGAGNKX-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.80
Rot. Bonds3

About 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene

8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene (PubChem CID 123592363) has the molecular formula C24H27N5 and a molecular weight of 385.51 g/mol. Its IUPAC name is 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene.

Molecular Properties

Compound Name8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
PubChem CID123592363
Molecular FormulaC24H27N5
Molecular Weight385.51 g/mol
Exact Mass385.23
IUPAC Name8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene
SMILESCCC1CCC2N(c3ccccc3C1CC)c1cncnc1N2c1ccncc1
InChIInChI=1S/C24H27N5/c1-3-17-9-10-23-28(18-11-13-25-14-12-18)24-22(15-26-16-27-24)29(23)21-8-6-5-7-20(21)19(17)4-2/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3
InChIKeyXBJYUBINGAGNKX-UHFFFAOYSA-N
XLogP5.80
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene?
The IUPAC name of 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene (CID 123592363) is 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene.
What is the SMILES notation for 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene?
The canonical SMILES for 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene is CCC1CCC2N(c3ccccc3C1CC)c1cncnc1N2c1ccncc1.
What is the InChIKey of 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene?
The InChIKey is XBJYUBINGAGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5/c1-3-17-9-10-23-28(18-11-13-25-14-12-18)24-22(15-26-16-27-24)29(23)21-8-6-5-7-20(21)19(17)4-2/h5-8,11-17,19,23H,3-4,9-10H2,1-2H3.
What are the key properties of 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene?
8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene has a molecular weight of 385.51 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-13-pyridin-4-yl-1,13,15,17-tetrazatetracyclo[10.7.0.02,7.014,19]nonadeca-2,4,6,14,16,18-hexaene is sourced from PubChem (CID 123592363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).