1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19N3O5 — CID 119256349

IUPAC1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C17H19N3O5/c1-17(16(24)25)7-9-19(10-17)13(21)6-8-20-15(23)12-5-3-2-4-11(12)14(22)18-20/h2-5H,6-10H2,1H3,(H,18,22)(H,24,25)
InChIKeyGKGZPEHJRFTZJZ-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.40
Rot. Bonds4

About 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256349) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256349
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1
InChIInChI=1S/C17H19N3O5/c1-17(16(24)25)7-9-19(10-17)13(21)6-8-20-15(23)12-5-3-2-4-11(12)14(22)18-20/h2-5H,6-10H2,1H3,(H,18,22)(H,24,25)
InChIKeyGKGZPEHJRFTZJZ-UHFFFAOYSA-N
XLogP0.40
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258313
1-[3-(2,4-dioxoquinazolin-1-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256924
(3aS,6aR)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683049
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 56533995
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119485102
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257047
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
3-methyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256480
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256349) is 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)C1.
What is the InChIKey of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GKGZPEHJRFTZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(16(24)25)7-9-19(10-17)13(21)6-8-20-15(23)12-5-3-2-4-11(12)14(22)18-20/h2-5H,6-10H2,1H3,(H,18,22)(H,24,25).
What are the key properties of 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).