4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid

C22H23N3O3 — CID 52937634

IUPAC4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid
SMILESCN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O3/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(11-9-15)22(27)28/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyAIQKTJZHRRQKTE-QGZVFWFLSA-N
MW377.44 g/mol
LogP2.78
Rot. Bonds5

About 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid

4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid (PubChem CID 52937634) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid
PubChem CID52937634
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid
SMILESCN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O3/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(11-9-15)22(27)28/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyAIQKTJZHRRQKTE-QGZVFWFLSA-N
XLogP2.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid (CID 52937634) is 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid is CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid?
The InChIKey is AIQKTJZHRRQKTE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(11-9-15)22(27)28/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid?
4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 52937634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).