N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C17H21N3O4 — CID 16823228

IUPACN-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOCCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C17H21N3O4/c1-10-13-9-12(19-16(22)15(21)18-5-7-24-2)8-11-4-3-6-20(14(11)13)17(10)23/h8-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyFMBYCQQERAVGKV-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.78
Rot. Bonds4

About N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 16823228) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID16823228
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOCCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C17H21N3O4/c1-10-13-9-12(19-16(22)15(21)18-5-7-24-2)8-11-4-3-6-20(14(11)13)17(10)23/h8-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyFMBYCQQERAVGKV-UHFFFAOYSA-N
XLogP0.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 16823228) is N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is COCCNC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2.
What is the InChIKey of N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is FMBYCQQERAVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-13-9-12(19-16(22)15(21)18-5-7-24-2)8-11-4-3-6-20(14(11)13)17(10)23/h8-10H,3-7H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 331.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 16823228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).