2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid

C16H17N3O4 — CID 102534128

IUPAC2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)N2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O4/c20-14(18-7-3-4-8-18)10-19-16(23)12-6-2-1-5-11(12)13(17-19)9-15(21)22/h1-2,5-6H,3-4,7-10H2,(H,21,22)
InChIKeyCRKPKBZLSPTQOJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.65
Rot. Bonds4

About 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid

2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid (PubChem CID 102534128) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
PubChem CID102534128
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)N2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O4/c20-14(18-7-3-4-8-18)10-19-16(23)12-6-2-1-5-11(12)13(17-19)9-15(21)22/h1-2,5-6H,3-4,7-10H2,(H,21,22)
InChIKeyCRKPKBZLSPTQOJ-UHFFFAOYSA-N
XLogP0.65
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]acetic acid
CID 153189612
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 95711456
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
CID 15713963
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid (CID 102534128) is 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=O)N2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid?
The InChIKey is CRKPKBZLSPTQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-14(18-7-3-4-8-18)10-19-16(23)12-6-2-1-5-11(12)13(17-19)9-15(21)22/h1-2,5-6H,3-4,7-10H2,(H,21,22).
What are the key properties of 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid?
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid has a molecular weight of 315.33 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid is sourced from PubChem (CID 102534128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).