(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

C16H19NO2 — CID 6578030

IUPAC(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESCCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C16H19NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyWSDFNKPPSKGMIP-VIFPVBQESA-N
MW257.33 g/mol
LogP3.06
Rot. Bonds1

About (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione

(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (PubChem CID 6578030) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.

Molecular Properties

Compound Name(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
PubChem CID6578030
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
SMILESCCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C16H19NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyWSDFNKPPSKGMIP-VIFPVBQESA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 162787502
(9R)-3-(3,4-dichlorophenyl)imino-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342006
5-(6-ethyl-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171340520
(9S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342009
5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 2952749
(9R)-5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 2202571
3-(4-ethoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 4899152
(9R)-6-ethoxy-3-(4-methoxyphenyl)imino-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342026
(9R)-3-(3-chlorophenyl)imino-6-ethoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7342030
ethyl (3S,9R)-6'-amino-5'-cyano-6-ethyl-2',9,11,11-tetramethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyran]-3'-carboxylate
CID 1266467
(9R)-9,11,11-trimethyl-3-[3-(trifluoromethyl)phenyl]imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 1494684
(5Z)-5-(9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ylidene)-1,3-thiazolidine-2,4-dione
CID 11947613

Frequently Asked Questions

What is the IUPAC name of (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The IUPAC name of (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione (CID 6578030) is (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione.
What is the SMILES notation for (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The canonical SMILES for (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=O.
What is the InChIKey of (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
The InChIKey is WSDFNKPPSKGMIP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19NO2/c1-5-10-6-11-9(2)8-16(3,4)17-13(11)12(7-10)14(18)15(17)19/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1.
What are the key properties of (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione?
(9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione has a molecular weight of 257.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-ethyl-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione is sourced from PubChem (CID 6578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).