2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide

C21H26N4O2 — CID 70976001

IUPAC2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c26-19(13-16-12-14-7-8-15(16)11-14)22-25-21(27)18-6-2-1-5-17(18)20(23-25)24-9-3-4-10-24/h1-2,5-6,14-16H,3-4,7-13H2,(H,22,26)/t14-,15+,16-/m1/s1
InChIKeyWLJMYLXLZYHWFN-OWCLPIDISA-N
MW366.47 g/mol
LogP2.89
Rot. Bonds4

About 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide (PubChem CID 70976001) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
PubChem CID70976001
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c26-19(13-16-12-14-7-8-15(16)11-14)22-25-21(27)18-6-2-1-5-17(18)20(23-25)24-9-3-4-10-24/h1-2,5-6,14-16H,3-4,7-13H2,(H,22,26)/t14-,15+,16-/m1/s1
InChIKeyWLJMYLXLZYHWFN-OWCLPIDISA-N
XLogP2.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
CID 67159842
N-[4-(benzenesulfonyl)-1-oxophthalazin-2-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 70976005
N-(4-benzylsulfanyl-1-oxophthalazin-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 70976065
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide
CID 89154756
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-[6-(dimethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]acetamide
CID 70975817
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
CID 59579355
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
N-(4-morpholin-4-yl-1-oxophthalazin-2-yl)-2-phenylacetamide
CID 70976253
3,3,3-trifluoro-N-(4-morpholin-4-yl-1-oxophthalazin-2-yl)propanamide
CID 70976207
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544787
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 11929369

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide?
The IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide (CID 70976001) is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide.
What is the SMILES notation for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide?
The canonical SMILES for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide is O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(N2CCCC2)c2ccccc2c1=O.
What is the InChIKey of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide?
The InChIKey is WLJMYLXLZYHWFN-OWCLPIDISA-N. The full InChI is InChI=1S/C21H26N4O2/c26-19(13-16-12-14-7-8-15(16)11-14)22-25-21(27)18-6-2-1-5-17(18)20(23-25)24-9-3-4-10-24/h1-2,5-6,14-16H,3-4,7-13H2,(H,22,26)/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide?
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide has a molecular weight of 366.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide is sourced from PubChem (CID 70976001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).