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

C19H20N4 — CID 170972309

IUPAC13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCCC(C)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C19H20N4/c1-3-13(2)23-12-14-8-4-5-9-15(14)18-19(21-22-20-18)16-10-6-7-11-17(16)23/h4-11,13H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyGTDLLZCOOWMJGT-UHFFFAOYSA-N
MW304.40 g/mol
LogP4.26
Rot. Bonds2

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

13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (PubChem CID 170972309) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
PubChem CID170972309
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCCC(C)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C19H20N4/c1-3-13(2)23-12-14-8-4-5-9-15(14)18-19(21-22-20-18)16-10-6-7-11-17(16)23/h4-11,13H,3,12H2,1-2H3,(H,20,21,22)
InChIKeyGTDLLZCOOWMJGT-UHFFFAOYSA-N
XLogP4.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The IUPAC name of 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (CID 170972309) is 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.
What is the SMILES notation for 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The canonical SMILES for 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is CCC(C)N1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The InChIKey is GTDLLZCOOWMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-3-13(2)23-12-14-8-4-5-9-15(14)18-19(21-22-20-18)16-10-6-7-11-17(16)23/h4-11,13H,3,12H2,1-2H3,(H,20,21,22).
What are the key properties of 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene has a molecular weight of 304.40 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is sourced from PubChem (CID 170972309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).