13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene

C20H24N4 — CID 167077812

IUPAC13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
SMILESCCC(C)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21
InChIInChI=1S/C20H24N4/c1-4-14(2)24-13-15-9-5-6-10-16(15)20-19(21-22-23(20)3)17-11-7-8-12-18(17)24/h5-12,14,19-20H,4,13H2,1-3H3
InChIKeyVIWYRGKUHUNYFG-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.90
Rot. Bonds2

About 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene

13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene (PubChem CID 167077812) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene.

Molecular Properties

Compound Name13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
PubChem CID167077812
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
SMILESCCC(C)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21
InChIInChI=1S/C20H24N4/c1-4-14(2)24-13-15-9-5-6-10-16(15)20-19(21-22-23(20)3)17-11-7-8-12-18(17)24/h5-12,14,19-20H,4,13H2,1-3H3
InChIKeyVIWYRGKUHUNYFG-UHFFFAOYSA-N
XLogP4.90
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The IUPAC name of 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene (CID 167077812) is 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene.
What is the SMILES notation for 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The canonical SMILES for 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene is CCC(C)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21.
What is the InChIKey of 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The InChIKey is VIWYRGKUHUNYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-4-14(2)24-13-15-9-5-6-10-16(15)20-19(21-22-23(20)3)17-11-7-8-12-18(17)24/h5-12,14,19-20H,4,13H2,1-3H3.
What are the key properties of 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene has a molecular weight of 320.44 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene is sourced from PubChem (CID 167077812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).