3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid

C21H28N2O4 — CID 126474136

IUPAC3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid
SMILESCc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C21H28N2O4/c1-14-4-5-16-15(10-14)11-17(24)22-21(16)6-8-23(9-7-21)18(25)12-20(2,3)13-19(26)27/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyGJJUIGPGDTYFFL-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.38
Rot. Bonds4

About 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid

3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid (PubChem CID 126474136) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid
PubChem CID126474136
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid
SMILESCc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C21H28N2O4/c1-14-4-5-16-15(10-14)11-17(24)22-21(16)6-8-23(9-7-21)18(25)12-20(2,3)13-19(26)27/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyGJJUIGPGDTYFFL-UHFFFAOYSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid (CID 126474136) is 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid is Cc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC(C)(C)CC(=O)O)CC1.
What is the InChIKey of 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid?
The InChIKey is GJJUIGPGDTYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-4-5-16-15(10-14)11-17(24)22-21(16)6-8-23(9-7-21)18(25)12-20(2,3)13-19(26)27/h4-5,10H,6-9,11-13H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid?
3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-5-oxopentanoic acid is sourced from PubChem (CID 126474136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).