14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene

C20H19N3 — CID 163386243

IUPAC14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
SMILESCCn1nnc2c1-c1ccccc1C1C(C)C1c1ccccc1-2
InChIInChI=1S/C20H19N3/c1-3-23-20-16-11-7-5-9-14(16)18-12(2)17(18)13-8-4-6-10-15(13)19(20)21-22-23/h4-12,17-18H,3H2,1-2H3
InChIKeyBIGWIGNOLGVYOK-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.46
Rot. Bonds1

About 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene

14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene (PubChem CID 163386243) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene.

Molecular Properties

Compound Name14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
PubChem CID163386243
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene
SMILESCCn1nnc2c1-c1ccccc1C1C(C)C1c1ccccc1-2
InChIInChI=1S/C20H19N3/c1-3-23-20-16-11-7-5-9-14(16)18-12(2)17(18)13-8-4-6-10-15(13)19(20)21-22-23/h4-12,17-18H,3H2,1-2H3
InChIKeyBIGWIGNOLGVYOK-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The IUPAC name of 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene (CID 163386243) is 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene.
What is the SMILES notation for 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The canonical SMILES for 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene is CCn1nnc2c1-c1ccccc1C1C(C)C1c1ccccc1-2.
What is the InChIKey of 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
The InChIKey is BIGWIGNOLGVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-3-23-20-16-11-7-5-9-14(16)18-12(2)17(18)13-8-4-6-10-15(13)19(20)21-22-23/h4-12,17-18H,3H2,1-2H3.
What are the key properties of 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene?
14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene has a molecular weight of 301.39 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-3-methyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene is sourced from PubChem (CID 163386243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).