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

C21H20N2O5 — CID 54682382

IUPACN-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC
InChIInChI=1S/C21H20N2O5/c1-27-15-7-6-12(10-16(15)28-2)11-22-20(25)17-19(24)14-5-3-4-13-8-9-23(18(13)14)21(17)26/h3-7,10,24H,8-9,11H2,1-2H3,(H,22,25)
InChIKeyJIAQPIMGRWCGKW-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.21
Rot. Bonds5

About 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

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 (PubChem CID 54682382) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID54682382
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC
InChIInChI=1S/C21H20N2O5/c1-27-15-7-6-12(10-16(15)28-2)11-22-20(25)17-19(24)14-5-3-4-13-8-9-23(18(13)14)21(17)26/h3-7,10,24H,8-9,11H2,1-2H3,(H,22,25)
InChIKeyJIAQPIMGRWCGKW-UHFFFAOYSA-N
XLogP2.21
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682373
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
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
CID 54708192
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233
2-(2,3-dihydroindol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 8704444
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 71506124
9-hydroxy-N-(3-morpholin-4-ylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54676009
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 54682420
N-(2-chlorophenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54710508
1-(2,3-dihydroindol-1-yl)-2-[(3,4-dimethoxyphenyl)methylamino]ethanone
CID 109003066
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CC4)cc1OC.
What is the InChIKey of 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?
The InChIKey is JIAQPIMGRWCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-15-7-6-12(10-16(15)28-2)11-22-20(25)17-19(24)14-5-3-4-13-8-9-23(18(13)14)21(17)26/h3-7,10,24H,8-9,11H2,1-2H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 380.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54682382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).