17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene

C20H20N4 — CID 68760807

IUPAC17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene
SMILESCC1=CC23C(=C4C=NCCC4C4=C2C=NCC4)C=CC(C)=C3N=N1
InChIInChI=1S/C20H20N4/c1-12-3-4-17-16-10-21-7-5-14(16)15-6-8-22-11-18(15)20(17)9-13(2)23-24-19(12)20/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyLXXFQLKCNDVKBU-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.36
Rot. Bonds

About 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene

17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene (PubChem CID 68760807) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene.

Molecular Properties

Compound Name17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene
PubChem CID68760807
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene
SMILESCC1=CC23C(=C4C=NCCC4C4=C2C=NCC4)C=CC(C)=C3N=N1
InChIInChI=1S/C20H20N4/c1-12-3-4-17-16-10-21-7-5-14(16)15-6-8-22-11-18(15)20(17)9-13(2)23-24-19(12)20/h3-4,9-11,14H,5-8H2,1-2H3
InChIKeyLXXFQLKCNDVKBU-UHFFFAOYSA-N
XLogP4.36
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene?
The IUPAC name of 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene (CID 68760807) is 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene.
What is the SMILES notation for 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene?
The canonical SMILES for 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene is CC1=CC23C(=C4C=NCCC4C4=C2C=NCC4)C=CC(C)=C3N=N1.
What is the InChIKey of 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene?
The InChIKey is LXXFQLKCNDVKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-12-3-4-17-16-10-21-7-5-14(16)15-6-8-22-11-18(15)20(17)9-13(2)23-24-19(12)20/h3-4,9-11,14H,5-8H2,1-2H3.
What are the key properties of 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene?
17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene has a molecular weight of 316.41 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21-dimethyl-4,11,19,20-tetrazapentacyclo[12.8.0.01,18.02,7.08,13]docosa-2(7),3,11,13,15,17,19,21-octaene is sourced from PubChem (CID 68760807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).