N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

C21H23N3O3 — CID 99731832

IUPACN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)n2)c1
InChIInChI=1S/C21H23N3O3/c1-27-18-4-2-3-16(11-18)19-7-8-21(26)24(23-19)13-20(25)22-12-17-10-14-5-6-15(17)9-14/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,22,25)/t14-,15-,17-/m1/s1
InChIKeyUURGZRGMLCCRKB-BFYDXBDKSA-N
MW365.43 g/mol
LogP2.25
Rot. Bonds6

About N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 99731832) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID99731832
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1cccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)n2)c1
InChIInChI=1S/C21H23N3O3/c1-27-18-4-2-3-16(11-18)19-7-8-21(26)24(23-19)13-20(25)22-12-17-10-14-5-6-15(17)9-14/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,22,25)/t14-,15-,17-/m1/s1
InChIKeyUURGZRGMLCCRKB-BFYDXBDKSA-N
XLogP2.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731838
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 97266007
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731738
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3224469
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 3224474
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7665039
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 51052238
N-(2,3-dihydro-1H-inden-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51044455
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 98230198
N-(4,6-dimethylpyrimidin-2-yl)-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051851
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 51044931
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 99731832) is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is COc1cccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@@H]4C=C[C@@H]3C4)n2)c1.
What is the InChIKey of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is UURGZRGMLCCRKB-BFYDXBDKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-18-4-2-3-16(11-18)19-7-8-21(26)24(23-19)13-20(25)22-12-17-10-14-5-6-15(17)9-14/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,22,25)/t14-,15-,17-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 365.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 99731832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).