N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C17H21N3O5 — CID 16823144

IUPACN-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC
InChIInChI=1S/C17H21N3O5/c1-24-14(25-2)9-18-16(22)17(23)19-12-7-10-3-4-13(21)20-6-5-11(8-12)15(10)20/h7-8,14H,3-6,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDICSAFOGZYHWLL-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.20
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 16823144) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID16823144
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESCOC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC
InChIInChI=1S/C17H21N3O5/c1-24-14(25-2)9-18-16(22)17(23)19-12-7-10-3-4-13(21)20-6-5-11(8-12)15(10)20/h7-8,14H,3-6,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyDICSAFOGZYHWLL-UHFFFAOYSA-N
XLogP0.20
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 16823144) is N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is DICSAFOGZYHWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-24-14(25-2)9-18-16(22)17(23)19-12-7-10-3-4-13(21)20-6-5-11(8-12)15(10)20/h7-8,14H,3-6,9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 347.37 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 16823144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).