6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

C24H23NO3 — CID 171152239

IUPAC6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCCOc1cc2c3c(c1)C(=CC(=O)c1ccccc1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C24H23NO3/c1-5-28-17-11-18-15(2)14-24(3,4)25-22(18)19(12-17)20(23(25)27)13-21(26)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyKPYCGHLNNSKQMP-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.89
Rot. Bonds4

About 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 171152239) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID171152239
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCCOc1cc2c3c(c1)C(=CC(=O)c1ccccc1)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C24H23NO3/c1-5-28-17-11-18-15(2)14-24(3,4)25-22(18)19(12-17)20(23(25)27)13-21(26)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3
InChIKeyKPYCGHLNNSKQMP-UHFFFAOYSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 164664507
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
CID 3610991
6-methoxy-9,11,11-trimethyl-3-[(5-methylthiophen-2-yl)methylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171145474
(2Z)-2-(7-ethoxy-4-methylchromen-2-ylidene)-1-phenylethanone
CID 23569993
(3E)-9-(4-chlorophenyl)-6-fluoro-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 162787318
7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one
CID 171038383
6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
CID 20558605
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 2942949
(3,4-dimethoxyphenyl)-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)methanone
CID 17168805
6-ethoxy-1-(4-methoxyphenyl)-2,2,4-trimethylquinoline
CID 139670132
6-ethoxy-1-ethyl-2,2,4-trimethylquinoline
CID 86152390
3-(4-hydroxyphenyl)imino-9,11,11-trimethyl-6-(3,4,5-trimethoxybenzoyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 2716929

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 171152239) is 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is CCOc1cc2c3c(c1)C(=CC(=O)c1ccccc1)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is KPYCGHLNNSKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-5-28-17-11-18-15(2)14-24(3,4)25-22(18)19(12-17)20(23(25)27)13-21(26)16-9-7-6-8-10-16/h6-14H,5H2,1-4H3.
What are the key properties of 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 373.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 171152239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).