2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one

C20H19N3O3 — CID 95146466

IUPAC2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c24-20-16-5-2-1-4-15(16)11-21-23(20)12-22-9-3-6-17(22)14-7-8-18-19(10-14)26-13-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2/t17-/m0/s1
InChIKeyRXWHSZLLRNVZSO-KRWDZBQOSA-N
MW349.39 g/mol
LogP2.92
Rot. Bonds3

About 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one

2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one (PubChem CID 95146466) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
PubChem CID95146466
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O3/c24-20-16-5-2-1-4-15(16)11-21-23(20)12-22-9-3-6-17(22)14-7-8-18-19(10-14)26-13-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2/t17-/m0/s1
InChIKeyRXWHSZLLRNVZSO-KRWDZBQOSA-N
XLogP2.92
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-8-bromoquinolin-4-one
CID 56555666
2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phthalazin-1-one
CID 60526741
2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
CID 35869698
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9444757
(2S)-2-(1,3-benzodioxol-5-yl)-1-(2-tert-butylsulfanylethyl)pyrrolidine
CID 100751209
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621
6-[[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-1H-indazole
CID 127720385
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
4,5-dichloro-2-[[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
CID 94556952
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088555
N-(1,3-benzodioxol-5-yl)-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 17440176

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one (CID 95146466) is 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one is O=c1c2ccccc2cnn1CN1CCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one?
The InChIKey is RXWHSZLLRNVZSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-20-16-5-2-1-4-15(16)11-21-23(20)12-22-9-3-6-17(22)14-7-8-18-19(10-14)26-13-25-18/h1-2,4-5,7-8,10-11,17H,3,6,9,12-13H2/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one?
2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 95146466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).