(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid

C20H20N4O6 — CID 146599624

IUPAC(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#C[C@@H]3CN(C(=O)O)CCO3)c21
InChIInChI=1S/C20H20N4O6/c1-22-17-12(5-6-13-11-23(20(28)29)9-10-30-13)3-2-4-14(17)24(19(22)27)15-7-8-16(25)21-18(15)26/h2-4,13,15H,7-11H2,1H3,(H,28,29)(H,21,25,26)/t13-,15?/m1/s1
InChIKeyCFBZRLYHKOGOIK-AFYYWNPRSA-N
MW412.40 g/mol
LogP0.05
Rot. Bonds1

About (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid

(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid (PubChem CID 146599624) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid
PubChem CID146599624
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#C[C@@H]3CN(C(=O)O)CCO3)c21
InChIInChI=1S/C20H20N4O6/c1-22-17-12(5-6-13-11-23(20(28)29)9-10-30-13)3-2-4-14(17)24(19(22)27)15-7-8-16(25)21-18(15)26/h2-4,13,15H,7-11H2,1H3,(H,28,29)(H,21,25,26)/t13-,15?/m1/s1
InChIKeyCFBZRLYHKOGOIK-AFYYWNPRSA-N
XLogP0.05
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138727632
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 156503808
3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
tert-butyl N-[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]-N-methylcarbamate
CID 138694305
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
CID 166118450
benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
CID 166118627

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid (CID 146599624) is (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#C[C@@H]3CN(C(=O)O)CCO3)c21.
What is the InChIKey of (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid?
The InChIKey is CFBZRLYHKOGOIK-AFYYWNPRSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-22-17-12(5-6-13-11-23(20(28)29)9-10-30-13)3-2-4-14(17)24(19(22)27)15-7-8-16(25)21-18(15)26/h2-4,13,15H,7-11H2,1H3,(H,28,29)(H,21,25,26)/t13-,15?/m1/s1.
What are the key properties of (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid?
(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 146599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).