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

C23H25N3O3 — CID 52937633

IUPACmethyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-25-13-5-6-18(25)15-26-22(27)20-8-4-3-7-19(20)21(24-26)14-16-9-11-17(12-10-16)23(28)29-2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1
InChIKeySHXAAVWRLZPGKQ-GOSISDBHSA-N
MW391.47 g/mol
LogP2.87
Rot. Bonds5

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

methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate (PubChem CID 52937633) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate
PubChem CID52937633
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-25-13-5-6-18(25)15-26-22(27)20-8-4-3-7-19(20)21(24-26)14-16-9-11-17(12-10-16)23(28)29-2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1
InChIKeySHXAAVWRLZPGKQ-GOSISDBHSA-N
XLogP2.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate (CID 52937633) is methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate?
The InChIKey is SHXAAVWRLZPGKQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-13-5-6-18(25)15-26-22(27)20-8-4-3-7-19(20)21(24-26)14-16-9-11-17(12-10-16)23(28)29-2/h3-4,7-12,18H,5-6,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate?
methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate has a molecular weight of 391.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate is sourced from PubChem (CID 52937633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).