1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid

C20H22N4O5 — CID 171637191

IUPAC1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C20H22N4O5/c1-11-14-3-2-13(23-8-6-12(7-9-23)20(28)29)10-15(14)19(27)24(22-11)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9H2,1H3,(H,28,29)(H,21,25,26)
InChIKeyRGTHMJWKLBJRMF-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.98
Rot. Bonds3

About 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid

1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid (PubChem CID 171637191) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid
PubChem CID171637191
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C20H22N4O5/c1-11-14-3-2-13(23-8-6-12(7-9-23)20(28)29)10-15(14)19(27)24(22-11)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9H2,1H3,(H,28,29)(H,21,25,26)
InChIKeyRGTHMJWKLBJRMF-UHFFFAOYSA-N
XLogP0.98
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
4-[4-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carbonyl]piperazin-1-yl]benzamide
CID 162767834
3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 171637211
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 171637051
2-[1-[3-[(3R)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetic acid
CID 156507226
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[3-[[3-[4-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxo-1,2-dihydropyridazin-3-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 177309117
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
6-[2-[[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-7-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
CID 162767789
3-[1-[[4-[4-[[1-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1-oxophthalazin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 178182848

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid (CID 171637191) is 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid?
The InChIKey is RGTHMJWKLBJRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-14-3-2-13(23-8-6-12(7-9-23)20(28)29)10-15(14)19(27)24(22-11)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9H2,1H3,(H,28,29)(H,21,25,26).
What are the key properties of 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid?
1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171637191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).