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

C21H27N3O4 — CID 175555265

IUPAC4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C1CCC(c2ccc3c(c2)CCN(CC2CCN(C(=O)O)CC2)C3)C(=O)N1
InChIInChI=1S/C21H27N3O4/c25-19-4-3-18(20(26)22-19)16-1-2-17-13-23(8-7-15(17)11-16)12-14-5-9-24(10-6-14)21(27)28/h1-2,11,14,18H,3-10,12-13H2,(H,27,28)(H,22,25,26)
InChIKeyQDQPLXLVNAJNOR-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.95
Rot. Bonds3

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

4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 175555265) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
PubChem CID175555265
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
SMILESO=C1CCC(c2ccc3c(c2)CCN(CC2CCN(C(=O)O)CC2)C3)C(=O)N1
InChIInChI=1S/C21H27N3O4/c25-19-4-3-18(20(26)22-19)16-1-2-17-13-23(8-7-15(17)11-16)12-14-5-9-24(10-6-14)21(27)28/h1-2,11,14,18H,3-10,12-13H2,(H,27,28)(H,22,25,26)
InChIKeyQDQPLXLVNAJNOR-UHFFFAOYSA-N
XLogP1.95
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione
CID 170706412
3-[2-(2-chlorophenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339735
4-[[1'-(2,6-dioxopiperidin-3-yl)-2'-oxospiro[2H-indole-3,3'-azetidine]-1-yl]methyl]piperidine-1-carboxylic acid
CID 175561571
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]phenyl]piperidine-2,6-dione
CID 171406546
3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 166066223
3-[3-[4-(piperidin-4-ylmethyl)piperidine-1-carbonyl]phenyl]piperidine-2,6-dione
CID 172604718
3-[2-(2-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339807
3-[4-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630584

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid (CID 175555265) is 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid is O=C1CCC(c2ccc3c(c2)CCN(CC2CCN(C(=O)O)CC2)C3)C(=O)N1.
What is the InChIKey of 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is QDQPLXLVNAJNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19-4-3-18(20(26)22-19)16-1-2-17-13-23(8-7-15(17)11-16)12-14-5-9-24(10-6-14)21(27)28/h1-2,11,14,18H,3-10,12-13H2,(H,27,28)(H,22,25,26).
What are the key properties of 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid?
4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175555265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).