5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene

C18H22N2O — CID 59295630

IUPAC5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
SMILESCOc1ccc2c(c1)CCCc1cc(C(C)(C)C)nnc1-2
InChIInChI=1S/C18H22N2O/c1-18(2,3)16-11-13-7-5-6-12-10-14(21-4)8-9-15(12)17(13)20-19-16/h8-11H,5-7H2,1-4H3
InChIKeyMQZSROLDRIRWLZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.94
Rot. Bonds1

About 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene

5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene (PubChem CID 59295630) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene.

Molecular Properties

Compound Name5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
PubChem CID59295630
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene
SMILESCOc1ccc2c(c1)CCCc1cc(C(C)(C)C)nnc1-2
InChIInChI=1S/C18H22N2O/c1-18(2,3)16-11-13-7-5-6-12-10-14(21-4)8-9-15(12)17(13)20-19-16/h8-11H,5-7H2,1-4H3
InChIKeyMQZSROLDRIRWLZ-UHFFFAOYSA-N
XLogP3.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The IUPAC name of 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene (CID 59295630) is 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene.
What is the SMILES notation for 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The canonical SMILES for 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene is COc1ccc2c(c1)CCCc1cc(C(C)(C)C)nnc1-2.
What is the InChIKey of 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
The InChIKey is MQZSROLDRIRWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)16-11-13-7-5-6-12-10-14(21-4)8-9-15(12)17(13)20-19-16/h8-11H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene?
5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene has a molecular weight of 282.39 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-13-methoxy-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene is sourced from PubChem (CID 59295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).