N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C22H22N2O5 — CID 54686434

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1OC
InChIInChI=1S/C22H22N2O5/c1-28-16-9-8-13(11-17(16)29-2)12-23-21(26)18-20(25)15-7-3-5-14-6-4-10-24(19(14)15)22(18)27/h3,5,7-9,11,25H,4,6,10,12H2,1-2H3,(H,23,26)
InChIKeyISGPCMHPCCYEAX-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.60
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54686434) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54686434
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1OC
InChIInChI=1S/C22H22N2O5/c1-28-16-9-8-13(11-17(16)29-2)12-23-21(26)18-20(25)15-7-3-5-14-6-4-10-24(19(14)15)22(18)27/h3,5,7-9,11,25H,4,6,10,12H2,1-2H3,(H,23,26)
InChIKeyISGPCMHPCCYEAX-UHFFFAOYSA-N
XLogP2.60
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54686434) is N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is COc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is ISGPCMHPCCYEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-28-16-9-8-13(11-17(16)29-2)12-23-21(26)18-20(25)15-7-3-5-14-6-4-10-24(19(14)15)22(18)27/h3,5,7-9,11,25H,4,6,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.60, 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]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54686434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).