[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C23H22N2O5 — CID 7898323

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1nn(CCO)c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H22N2O5/c1-14(21(27)17-10-9-15-5-4-6-16(15)13-17)30-23(29)20-18-7-2-3-8-19(18)22(28)25(24-20)11-12-26/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3/t14-/m1/s1
InChIKeyGGGZZZLAPVFDMD-CQSZACIVSA-N
MW406.44 g/mol
LogP2.31
Rot. Bonds6

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7898323) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7898323
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1nn(CCO)c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C23H22N2O5/c1-14(21(27)17-10-9-15-5-4-6-16(15)13-17)30-23(29)20-18-7-2-3-8-19(18)22(28)25(24-20)11-12-26/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3/t14-/m1/s1
InChIKeyGGGZZZLAPVFDMD-CQSZACIVSA-N
XLogP2.31
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785250
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368942
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270769
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 25407497
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761801
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675069
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7898323) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is C[C@@H](OC(=O)c1nn(CCO)c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is GGGZZZLAPVFDMD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14(21(27)17-10-9-15-5-4-6-16(15)13-17)30-23(29)20-18-7-2-3-8-19(18)22(28)25(24-20)11-12-26/h2-3,7-10,13-14,26H,4-6,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7898323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).