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

C30H28N2O6 — CID 2716929

IUPAC3-(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
SMILESCOc1cc(C(=O)c2cc3c4c(c2)/C(=N/c2ccc(O)cc2)C(=O)N4C(C)(C)C=C3C)cc(OC)c1OC
InChIInChI=1S/C30H28N2O6/c1-16-15-30(2,3)32-26-21(16)11-17(27(34)18-13-23(36-4)28(38-6)24(14-18)37-5)12-22(26)25(29(32)35)31-19-7-9-20(33)10-8-19/h7-15,33H,1-6H3/b31-25-
InChIKeyMVFUKZWOZVITNW-GDWJVWIDSA-N
MW512.56 g/mol
LogP5.31
Rot. Bonds6

About 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

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 (PubChem CID 2716929) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID2716929
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name3-(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
SMILESCOc1cc(C(=O)c2cc3c4c(c2)/C(=N/c2ccc(O)cc2)C(=O)N4C(C)(C)C=C3C)cc(OC)c1OC
InChIInChI=1S/C30H28N2O6/c1-16-15-30(2,3)32-26-21(16)11-17(27(34)18-13-23(36-4)28(38-6)24(14-18)37-5)12-22(26)25(29(32)35)31-19-7-9-20(33)10-8-19/h7-15,33H,1-6H3/b31-25-
InChIKeyMVFUKZWOZVITNW-GDWJVWIDSA-N
XLogP5.31
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)c2cc3c4c(c2)/C(=N/c2ccc(O)cc2)C(=O)N4C(C)(C)C=C3C)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is MVFUKZWOZVITNW-GDWJVWIDSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-16-15-30(2,3)32-26-21(16)11-17(27(34)18-13-23(36-4)28(38-6)24(14-18)37-5)12-22(26)25(29(32)35)31-19-7-9-20(33)10-8-19/h7-15,33H,1-6H3/b31-25-.
What are the key properties of 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?
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 has a molecular weight of 512.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2716929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).