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

C21H23N3O3 — CID 99731838

IUPACN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-18-6-4-15(5-7-18)19-8-9-21(26)24(23-19)13-20(25)22-12-17-11-14-2-3-16(17)10-14/h2-9,14,16-17H,10-13H2,1H3,(H,22,25)/t14-,16+,17+/m0/s1
InChIKeyZZCZHLMJVAXOGW-USXIJHARSA-N
MW365.43 g/mol
LogP2.25
Rot. Bonds6

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

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 99731838) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID99731838
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-18-6-4-15(5-7-18)19-8-9-21(26)24(23-19)13-20(25)22-12-17-11-14-2-3-16(17)10-14/h2-9,14,16-17H,10-13H2,1H3,(H,22,25)/t14-,16+,17+/m0/s1
InChIKeyZZCZHLMJVAXOGW-USXIJHARSA-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,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 99731832
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
cyclooctane;2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 75366540
N-(1,4-dioxan-2-ylmethyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 24981337
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-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-(5-methoxyindol-1-yl)acetamide
CID 99794235
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050358
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]butanoic acid
CID 51053004
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051121
N-[2-(4-chlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050345

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 99731838) is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)NC[C@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1.
What is the InChIKey of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is ZZCZHLMJVAXOGW-USXIJHARSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-18-6-4-15(5-7-18)19-8-9-21(26)24(23-19)13-20(25)22-12-17-11-14-2-3-16(17)10-14/h2-9,14,16-17H,10-13H2,1H3,(H,22,25)/t14-,16+,17+/m0/s1.
What are the key properties of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-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,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 99731838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).