2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

C20H28N4O4 — CID 72915986

IUPAC2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)Cn2ncc3ccccc3c2=O)C[C@@H]1CO
InChIInChI=1S/C20H28N4O4/c1-22(7-8-28-2)10-16-11-23(12-17(16)14-25)19(26)13-24-20(27)18-6-4-3-5-15(18)9-21-24/h3-6,9,16-17,25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyGZOYROGPQMVTDT-IAGOWNOFSA-N
MW388.47 g/mol
LogP0.04
Rot. Bonds8

About 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 72915986) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID72915986
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)Cn2ncc3ccccc3c2=O)C[C@@H]1CO
InChIInChI=1S/C20H28N4O4/c1-22(7-8-28-2)10-16-11-23(12-17(16)14-25)19(26)13-24-20(27)18-6-4-3-5-15(18)9-21-24/h3-6,9,16-17,25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyGZOYROGPQMVTDT-IAGOWNOFSA-N
XLogP0.04
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 72915986) is 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is COCCN(C)C[C@@H]1CN(C(=O)Cn2ncc3ccccc3c2=O)C[C@@H]1CO.
What is the InChIKey of 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is GZOYROGPQMVTDT-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-22(7-8-28-2)10-16-11-23(12-17(16)14-25)19(26)13-24-20(27)18-6-4-3-5-15(18)9-21-24/h3-6,9,16-17,25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 388.47 g/mol, XLogP of 0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 72915986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).