5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene

C20H19N5 — CID 135433924

IUPAC5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene
SMILESCc1ccc2c(c1)CN1Cc3c(C)nn(-c4ccccc4)c3N=C1N2
InChIInChI=1S/C20H19N5/c1-13-8-9-18-15(10-13)11-24-12-17-14(2)23-25(16-6-4-3-5-7-16)19(17)22-20(24)21-18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyAYSKQYHPIKIYHZ-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.92
Rot. Bonds1

About 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene

5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene (PubChem CID 135433924) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene.

Molecular Properties

Compound Name5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene
PubChem CID135433924
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene
SMILESCc1ccc2c(c1)CN1Cc3c(C)nn(-c4ccccc4)c3N=C1N2
InChIInChI=1S/C20H19N5/c1-13-8-9-18-15(10-13)11-24-12-17-14(2)23-25(16-6-4-3-5-7-16)19(17)22-20(24)21-18/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyAYSKQYHPIKIYHZ-UHFFFAOYSA-N
XLogP3.92
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene?
The IUPAC name of 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene (CID 135433924) is 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene.
What is the SMILES notation for 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene?
The canonical SMILES for 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene is Cc1ccc2c(c1)CN1Cc3c(C)nn(-c4ccccc4)c3N=C1N2.
What is the InChIKey of 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene?
The InChIKey is AYSKQYHPIKIYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-13-8-9-18-15(10-13)11-24-12-17-14(2)23-25(16-6-4-3-5-7-16)19(17)22-20(24)21-18/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene?
5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene has a molecular weight of 329.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dimethyl-13-phenyl-1,9,11,13,14-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-3(8),4,6,10,12(16),14-hexaene is sourced from PubChem (CID 135433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).