N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C21H22N6O2 — CID 71828269

IUPACN-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCC(C)C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn12
InChIInChI=1S/C21H22N6O2/c1-13(2)11-17(20-25-24-18-9-5-6-10-27(18)20)22-19(28)12-16-14-7-3-4-8-15(14)21(29)26-23-16/h3-10,13,17H,11-12H2,1-2H3,(H,22,28)(H,26,29)/t17-/m0/s1
InChIKeyHYLBQRAKNPVABO-KRWDZBQOSA-N
MW390.45 g/mol
LogP2.41
Rot. Bonds6

About N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 71828269) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID71828269
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCC(C)C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn12
InChIInChI=1S/C21H22N6O2/c1-13(2)11-17(20-25-24-18-9-5-6-10-27(18)20)22-19(28)12-16-14-7-3-4-8-15(14)21(29)26-23-16/h3-10,13,17H,11-12H2,1-2H3,(H,22,28)(H,26,29)/t17-/m0/s1
InChIKeyHYLBQRAKNPVABO-KRWDZBQOSA-N
XLogP2.41
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-indol-3-yl)-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 29139599
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 99871348
4-(1-methylindol-3-yl)-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 124846200
(2S)-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoic acid
CID 51606533
N-(6-methylheptan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 52996120
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 99871117
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99870982
N-[2-[[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 71827793
N-(dicyclopropylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 36573611
(2R)-4-amino-4-oxo-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]butanoic acid
CID 133269517
2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 124873450
2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 91640680

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 71828269) is N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is CC(C)C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nnc2ccccn12.
What is the InChIKey of N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is HYLBQRAKNPVABO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13(2)11-17(20-25-24-18-9-5-6-10-27(18)20)22-19(28)12-16-14-7-3-4-8-15(14)21(29)26-23-16/h3-10,13,17H,11-12H2,1-2H3,(H,22,28)(H,26,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 390.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 71828269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).