5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane

C17H24N2O — CID 143257826

IUPAC5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane
SMILESCC.CC1C2C=CC3=C(CN4CCN(C)C(=O)C4=C3)C12
InChIInChI=1S/C15H18N2O.C2H6/c1-9-11-4-3-10-7-13-15(18)16(2)5-6-17(13)8-12(10)14(9)11;1-2/h3-4,7,9,11,14H,5-6,8H2,1-2H3;1-2H3
InChIKeyPCQMDTNWFKDJSV-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.43
Rot. Bonds

About 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane

5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane (PubChem CID 143257826) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane.

Molecular Properties

Compound Name5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane
PubChem CID143257826
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane
SMILESCC.CC1C2C=CC3=C(CN4CCN(C)C(=O)C4=C3)C12
InChIInChI=1S/C15H18N2O.C2H6/c1-9-11-4-3-10-7-13-15(18)16(2)5-6-17(13)8-12(10)14(9)11;1-2/h3-4,7,9,11,14H,5-6,8H2,1-2H3;1-2H3
InChIKeyPCQMDTNWFKDJSV-UHFFFAOYSA-N
XLogP2.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane?
The IUPAC name of 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane (CID 143257826) is 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane.
What is the SMILES notation for 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane?
The canonical SMILES for 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane is CC.CC1C2C=CC3=C(CN4CCN(C)C(=O)C4=C3)C12.
What is the InChIKey of 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane?
The InChIKey is PCQMDTNWFKDJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C2H6/c1-9-11-4-3-10-7-13-15(18)16(2)5-6-17(13)8-12(10)14(9)11;1-2/h3-4,7,9,11,14H,5-6,8H2,1-2H3;1-2H3.
What are the key properties of 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane?
5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane has a molecular weight of 272.39 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-5,8-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),2,14-trien-4-one;ethane is sourced from PubChem (CID 143257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).