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

C20H20N4O3 — CID 16823236

IUPACN'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
SMILESCC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccccn4)cc1c32
InChIInChI=1S/C20H20N4O3/c1-12-16-10-15(9-13-5-4-8-24(17(13)16)20(12)27)23-19(26)18(25)22-11-14-6-2-3-7-21-14/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyQAQUPSMTXGKRRM-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.73
Rot. Bonds3

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

N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 16823236) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
PubChem CID16823236
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
SMILESCC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccccn4)cc1c32
InChIInChI=1S/C20H20N4O3/c1-12-16-10-15(9-13-5-4-8-24(17(13)16)20(12)27)23-19(26)18(25)22-11-14-6-2-3-7-21-14/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyQAQUPSMTXGKRRM-UHFFFAOYSA-N
XLogP1.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide (CID 16823236) is N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide is CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4ccccn4)cc1c32.
What is the InChIKey of N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is QAQUPSMTXGKRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-16-10-15(9-13-5-4-8-24(17(13)16)20(12)27)23-19(26)18(25)22-11-14-6-2-3-7-21-14/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide?
N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 364.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 16823236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).