3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene

C18H20N4 — CID 167147282

IUPAC3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene
SMILESCC(C)N1NNC2=C1c1ccccc1CNc1ccccc12
InChIInChI=1S/C18H20N4/c1-12(2)22-18-14-8-4-3-7-13(14)11-19-16-10-6-5-9-15(16)17(18)20-21-22/h3-10,12,19-21H,11H2,1-2H3
InChIKeyCKSTXEGVTLXCCF-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.17
Rot. Bonds1

About 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene

3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene (PubChem CID 167147282) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene.

Molecular Properties

Compound Name3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene
PubChem CID167147282
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene
SMILESCC(C)N1NNC2=C1c1ccccc1CNc1ccccc12
InChIInChI=1S/C18H20N4/c1-12(2)22-18-14-8-4-3-7-13(14)11-19-16-10-6-5-9-15(16)17(18)20-21-22/h3-10,12,19-21H,11H2,1-2H3
InChIKeyCKSTXEGVTLXCCF-UHFFFAOYSA-N
XLogP3.17
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene?
The IUPAC name of 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene (CID 167147282) is 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene.
What is the SMILES notation for 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene?
The canonical SMILES for 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene is CC(C)N1NNC2=C1c1ccccc1CNc1ccccc12.
What is the InChIKey of 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene?
The InChIKey is CKSTXEGVTLXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-12(2)22-18-14-8-4-3-7-13(14)11-19-16-10-6-5-9-15(16)17(18)20-21-22/h3-10,12,19-21H,11H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene?
3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene has a molecular weight of 292.39 g/mol, XLogP of 3.17, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaene is sourced from PubChem (CID 167147282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).