(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C22H24N2O2 — CID 7340038

IUPAC(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4[C@@H](C)CC3(C)C)cc1
InChIInChI=1S/C22H24N2O2/c1-13-10-17-14(2)12-22(3,4)24-20(17)18(11-13)19(21(24)25)23-15-6-8-16(26-5)9-7-15/h6-11,14H,12H2,1-5H3/b23-19-/t14-/m0/s1
InChIKeyGPQWNWCVMCGTIT-QETBKQIWSA-N
MW348.45 g/mol
LogP4.76
Rot. Bonds2

About (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 7340038) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID7340038
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCOc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4[C@@H](C)CC3(C)C)cc1
InChIInChI=1S/C22H24N2O2/c1-13-10-17-14(2)12-22(3,4)24-20(17)18(11-13)19(21(24)25)23-15-6-8-16(26-5)9-7-15/h6-11,14H,12H2,1-5H3/b23-19-/t14-/m0/s1
InChIKeyGPQWNWCVMCGTIT-QETBKQIWSA-N
XLogP4.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
(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
(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
(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
(5Z)-5-(6-methoxy-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 162787372
6-bromo-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 162787502
(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
6-ethoxy-9,11,11-trimethyl-3-(4-methylphenyl)imino-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 1494670
6-methoxy-3-[2-(8-methoxy-2-oxochromen-3-yl)-2-oxoethylidene]-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 171320363
5,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2,3-dione
CID 2952749

Frequently Asked Questions

What is the IUPAC name of (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 7340038) is (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is COc1ccc(/N=C2\C(=O)N3c4c2cc(C)cc4[C@@H](C)CC3(C)C)cc1.
What is the InChIKey of (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is GPQWNWCVMCGTIT-QETBKQIWSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-13-10-17-14(2)12-22(3,4)24-20(17)18(11-13)19(21(24)25)23-15-6-8-16(26-5)9-7-15/h6-11,14H,12H2,1-5H3/b23-19-/t14-/m0/s1.
What are the key properties of (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 348.45 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 7340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).