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

C22H27N5O5 — CID 175430667

IUPAC4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
SMILESCC(C)(Cc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C22H27N5O5/c1-22(2,26-9-7-25(8-10-26)21(31)32)12-14-3-4-16-15(11-14)13-23-27(20(16)30)17-5-6-18(28)24-19(17)29/h3-4,11,13,17H,5-10,12H2,1-2H3,(H,31,32)(H,24,28,29)
InChIKeyBIYBJPJBHRRRQJ-UHFFFAOYSA-N
MW441.49 g/mol
LogP0.99
Rot. Bonds4

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

4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid (PubChem CID 175430667) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
PubChem CID175430667
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
SMILESCC(C)(Cc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C22H27N5O5/c1-22(2,26-9-7-25(8-10-26)21(31)32)12-14-3-4-16-15(11-14)13-23-27(20(16)30)17-5-6-18(28)24-19(17)29/h3-4,11,13,17H,5-10,12H2,1-2H3,(H,31,32)(H,24,28,29)
InChIKeyBIYBJPJBHRRRQJ-UHFFFAOYSA-N
XLogP0.99
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.99
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

7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 176899227
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
3-(1-oxophthalazin-2-yl)pyrrolidine-2,5-dione
CID 178180661
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 171724562
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
3-indazol-1-ylpiperidine-2,6-dione;hydrochloride
CID 155251099
(3R)-3-(6-ethyl-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 166478748
3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
CID 166142021
1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
CID 175430674

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid (CID 175430667) is 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid is CC(C)(Cc1ccc2c(=O)n(C3CCC(=O)NC3=O)ncc2c1)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid?
The InChIKey is BIYBJPJBHRRRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-22(2,26-9-7-25(8-10-26)21(31)32)12-14-3-4-16-15(11-14)13-23-27(20(16)30)17-5-6-18(28)24-19(17)29/h3-4,11,13,17H,5-10,12H2,1-2H3,(H,31,32)(H,24,28,29).
What are the key properties of 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid?
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175430667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).