3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C21H23N3O5 — CID 2088062

IUPAC3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOC[C@H](C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C21H23N3O5/c1-12-9-17(14(3)24(12)13(2)11-29-4)18(25)10-23-20(26)16-8-6-5-7-15(16)19(22-23)21(27)28/h5-9,13H,10-11H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyANADVWZWVONQOM-ZDUSSCGKSA-N
MW397.43 g/mol
LogP2.60
Rot. Bonds7

About 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2088062) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2088062
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOC[C@H](C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIInChI=1S/C21H23N3O5/c1-12-9-17(14(3)24(12)13(2)11-29-4)18(25)10-23-20(26)16-8-6-5-7-15(16)19(22-23)21(27)28/h5-9,13H,10-11H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyANADVWZWVONQOM-ZDUSSCGKSA-N
XLogP2.60
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2479506
3-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539320
5-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7680112
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42986120
5-ethyl-3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 4804480
2-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560370
3-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41095519
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825429
1-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 7557983
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2096675
1-[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626947
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2088062) is 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is COC[C@H](C)n1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C.
What is the InChIKey of 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is ANADVWZWVONQOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12-9-17(14(3)24(12)13(2)11-29-4)18(25)10-23-20(26)16-8-6-5-7-15(16)19(22-23)21(27)28/h5-9,13H,10-11H2,1-4H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2088062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).