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

C19H18N4O3 — CID 18578014

IUPACN'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H18N4O3/c24-16-10-13-9-15(8-12-4-3-7-23(16)17(12)13)22-19(26)18(25)21-11-14-5-1-2-6-20-14/h1-2,5-6,8-9H,3-4,7,10-11H2,(H,21,25)(H,22,26)
InChIKeySNCCTANRURRUIJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.17
Rot. Bonds3

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

N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 18578014) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N'-(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'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
PubChem CID18578014
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H18N4O3/c24-16-10-13-9-15(8-12-4-3-7-23(16)17(12)13)22-19(26)18(25)21-11-14-5-1-2-6-20-14/h1-2,5-6,8-9H,3-4,7,10-11H2,(H,21,25)(H,22,26)
InChIKeySNCCTANRURRUIJ-UHFFFAOYSA-N
XLogP1.17
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CI 1044
CID 9843744
2,2,2-trifluoroacetate; 4-[({5-amino-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 11734114
Indole-based 6-membered lactam, 2
CID 15604675
indole-based 6-membered lactam, (R)-4a
CID 15604844
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)-N-[2-(piperidin-1-yl)ethyl]benzamide
CID 23647597
Indole-based 6-membered lactam, 4d
CID 44143549
3-[[1-(3-Methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 10959141
Rhazinicine
CID 639955
N-[(5-{1-[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]ethyl}-1H-pyrrol-3-yl)methyl]piperazine-2-carboxamide
CID 23647606
Indole-based 7-membered lactam, 23a
CID 44143558
Maleimide derivative, 11
CID 44263383
(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
CID 138857923

Frequently Asked Questions

What is the IUPAC name of N'-(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'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide (CID 18578014) is N'-(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'-(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'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide is O=C(NCc1ccccn1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N'-(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 SNCCTANRURRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-16-10-13-9-15(8-12-4-3-7-23(16)17(12)13)22-19(26)18(25)21-11-14-5-1-2-6-20-14/h1-2,5-6,8-9H,3-4,7,10-11H2,(H,21,25)(H,22,26).
What are the key properties of N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-(pyridin-2-ylmethyl)oxamide?
N'-(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 350.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(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 18578014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).