1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone

C20H27NO — CID 12880872

IUPAC1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
SMILESCCC12CC3C(C(C)=O)CC1(C)C(Cc1ccccc12)N3C
InChIInChI=1S/C20H27NO/c1-5-20-12-17-15(13(2)22)11-19(20,3)18(21(17)4)10-14-8-6-7-9-16(14)20/h6-9,15,17-18H,5,10-12H2,1-4H3
InChIKeyOZVVNRNIFOSEMO-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.58
Rot. Bonds2

About 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone

1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone (PubChem CID 12880872) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
PubChem CID12880872
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone
SMILESCCC12CC3C(C(C)=O)CC1(C)C(Cc1ccccc12)N3C
InChIInChI=1S/C20H27NO/c1-5-20-12-17-15(13(2)22)11-19(20,3)18(21(17)4)10-14-8-6-7-9-16(14)20/h6-9,15,17-18H,5,10-12H2,1-4H3
InChIKeyOZVVNRNIFOSEMO-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone?
The IUPAC name of 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone (CID 12880872) is 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone is CCC12CC3C(C(C)=O)CC1(C)C(Cc1ccccc12)N3C.
What is the InChIKey of 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone?
The InChIKey is OZVVNRNIFOSEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-5-20-12-17-15(13(2)22)11-19(20,3)18(21(17)4)10-14-8-6-7-9-16(14)20/h6-9,15,17-18H,5,10-12H2,1-4H3.
What are the key properties of 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone?
1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone has a molecular weight of 297.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-10,14-dimethyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-trien-12-yl)ethanone is sourced from PubChem (CID 12880872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).