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

C22H22N2O2 — CID 700607

IUPAC3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCOc1ccc(/N=C2\C(=O)N3c4c(cc(C)cc42)C(C)=CC3(C)C)cc1
InChIInChI=1S/C22H22N2O2/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/h6-12H,1-5H3/b23-19-
InChIKeyLOPBEIMSPQZRIB-NMWGTECJSA-N
MW346.43 g/mol
LogP4.67
Rot. Bonds2

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

3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 700607) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID700607
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCOc1ccc(/N=C2\C(=O)N3c4c(cc(C)cc42)C(C)=CC3(C)C)cc1
InChIInChI=1S/C22H22N2O2/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/h6-12H,1-5H3/b23-19-
InChIKeyLOPBEIMSPQZRIB-NMWGTECJSA-N
XLogP4.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 700607) is 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is COc1ccc(/N=C2\C(=O)N3c4c(cc(C)cc42)C(C)=CC3(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is LOPBEIMSPQZRIB-NMWGTECJSA-N. The full InChI is InChI=1S/C22H22N2O2/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/h6-12H,1-5H3/b23-19-.
What are the key properties of 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 346.43 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)imino-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 700607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).