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

C20H20N4O3 — CID 16823237

IUPACN'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-3-ylmethyl)oxamide
SMILESCC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4cccnc4)cc1c32
InChIInChI=1S/C20H20N4O3/c1-12-16-9-15(8-14-5-3-7-24(17(14)16)20(12)27)23-19(26)18(25)22-11-13-4-2-6-21-10-13/h2,4,6,8-10,12H,3,5,7,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyFVBCFWTVQYXYRL-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-3-ylmethyl)oxamide

N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 16823237) 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-3-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-3-ylmethyl)oxamide
PubChem CID16823237
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-3-ylmethyl)oxamide
SMILESCC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4cccnc4)cc1c32
InChIInChI=1S/C20H20N4O3/c1-12-16-9-15(8-14-5-3-7-24(17(14)16)20(12)27)23-19(26)18(25)22-11-13-4-2-6-21-10-13/h2,4,6,8-10,12H,3,5,7,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyFVBCFWTVQYXYRL-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-3-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-3-ylmethyl)oxamide (CID 16823237) is N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-3-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-3-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-3-ylmethyl)oxamide is CC1C(=O)N2CCCc3cc(NC(=O)C(=O)NCc4cccnc4)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-3-ylmethyl)oxamide?
The InChIKey is FVBCFWTVQYXYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-16-9-15(8-14-5-3-7-24(17(14)16)20(12)27)23-19(26)18(25)22-11-13-4-2-6-21-10-13/h2,4,6,8-10,12H,3,5,7,11H2,1H3,(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-3-ylmethyl)oxamide?
N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-3-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-3-ylmethyl)oxamide is sourced from PubChem (CID 16823237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).