2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C22H25N4O2+ — CID 9143875

IUPAC2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C22H24N4O2/c27-21(13-20-18-9-3-4-10-19(18)22(28)25-24-20)23-14-16-7-1-2-8-17(16)15-26-11-5-6-12-26/h1-4,7-10H,5-6,11-15H2,(H,23,27)(H,25,28)/p+1
InChIKeyFXONBNASHFYUOF-UHFFFAOYSA-O
MW377.47 g/mol
LogP0.96
Rot. Bonds6

About 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 9143875) has the molecular formula C22H25N4O2+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID9143875
Molecular FormulaC22H25N4O2+
Molecular Weight377.47 g/mol
Exact Mass377.20
IUPAC Name2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C22H24N4O2/c27-21(13-20-18-9-3-4-10-19(18)22(28)25-24-20)23-14-16-7-1-2-8-17(16)15-26-11-5-6-12-26/h1-4,7-10H,5-6,11-15H2,(H,23,27)(H,25,28)/p+1
InChIKeyFXONBNASHFYUOF-UHFFFAOYSA-O
XLogP0.96
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
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CID 17394362
N-(furan-3-ylmethyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
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2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350
N-[(2-chloropyrimidin-5-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 166429063
2-(4-oxo-3H-phthalazin-1-yl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 139017463
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17402682
N'-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]furan-2-carbohydrazide
CID 2547939
2-(4-oxo-3H-phthalazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 171679450
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
2-(4-oxo-3H-phthalazin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 41288243
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 9143875) is 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is FXONBNASHFYUOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2/c27-21(13-20-18-9-3-4-10-19(18)22(28)25-24-20)23-14-16-7-1-2-8-17(16)15-26-11-5-6-12-26/h1-4,7-10H,5-6,11-15H2,(H,23,27)(H,25,28)/p+1.
What are the key properties of 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3H-phthalazin-1-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 9143875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).