2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C21H25N3O3 — CID 164699092

IUPAC2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H25N3O3/c1-15-7-10-19(26)23(22-15)13-20(27)24-17-8-9-18(24)21(12-17,14-25)11-16-5-3-2-4-6-16/h2-7,10,17-18,25H,8-9,11-14H2,1H3/t17-,18+,21-/m1/s1
InChIKeyPOHMCYYUEDIKLQ-LVCYWYKZSA-N
MW367.45 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 164699092) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID164699092
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C21H25N3O3/c1-15-7-10-19(26)23(22-15)13-20(27)24-17-8-9-18(24)21(12-17,14-25)11-16-5-3-2-4-6-16/h2-7,10,17-18,25H,8-9,11-14H2,1H3/t17-,18+,21-/m1/s1
InChIKeyPOHMCYYUEDIKLQ-LVCYWYKZSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 164689154
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 146040114
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 164691546
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 146046130
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 146044224
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529
2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141043
1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-4-phenoxybutan-1-one
CID 164694763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 164699092) is 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1.
What is the InChIKey of 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is POHMCYYUEDIKLQ-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-7-10-19(26)23(22-15)13-20(27)24-17-8-9-18(24)21(12-17,14-25)11-16-5-3-2-4-6-16/h2-7,10,17-18,25H,8-9,11-14H2,1H3/t17-,18+,21-/m1/s1.
What are the key properties of 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 367.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 164699092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).