N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

C23H24N2O5 — CID 91901397

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1OC
InChIInChI=1S/C23H24N2O5/c1-13-11-15-5-4-6-16-20(15)25(13)23(28)19(21(16)26)22(27)24-10-9-14-7-8-17(29-2)18(12-14)30-3/h4-8,12-13,26H,9-11H2,1-3H3,(H,24,27)
InChIKeyVCSILFXXHXNIGQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.81
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 91901397) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID91901397
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1OC
InChIInChI=1S/C23H24N2O5/c1-13-11-15-5-4-6-16-20(15)25(13)23(28)19(21(16)26)22(27)24-10-9-14-7-8-17(29-2)18(12-14)30-3/h4-8,12-13,26H,9-11H2,1-3H3,(H,24,27)
InChIKeyVCSILFXXHXNIGQ-UHFFFAOYSA-N
XLogP2.81
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682382
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54683802
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54706880
methyl 4-[(9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbonyl)amino]benzoate
CID 91901373
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458493
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109002750
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732371
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095683

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 91901397) is N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is COc1ccc(CCNC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)C4)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The InChIKey is VCSILFXXHXNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-13-11-15-5-4-6-16-20(15)25(13)23(28)19(21(16)26)22(27)24-10-9-14-7-8-17(29-2)18(12-14)30-3/h4-8,12-13,26H,9-11H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 91901397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).