2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid

C18H22N2O3 — CID 110457653

IUPAC2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid
SMILESCN1CCC2(CC1)C(C(=O)O)c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C18H22N2O3/c1-19-10-8-18(9-11-19)15(17(22)23)13-4-2-3-5-14(13)16(21)20(18)12-6-7-12/h2-5,12,15H,6-11H2,1H3,(H,22,23)
InChIKeyQVCFZNYBWMWVHH-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.94
Rot. Bonds2

About 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid

2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid (PubChem CID 110457653) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid
PubChem CID110457653
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid
SMILESCN1CCC2(CC1)C(C(=O)O)c1ccccc1C(=O)N2C1CC1
InChIInChI=1S/C18H22N2O3/c1-19-10-8-18(9-11-19)15(17(22)23)13-4-2-3-5-14(13)16(21)20(18)12-6-7-12/h2-5,12,15H,6-11H2,1H3,(H,22,23)
InChIKeyQVCFZNYBWMWVHH-UHFFFAOYSA-N
XLogP1.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid (CID 110457653) is 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid is CN1CCC2(CC1)C(C(=O)O)c1ccccc1C(=O)N2C1CC1.
What is the InChIKey of 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid?
The InChIKey is QVCFZNYBWMWVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-19-10-8-18(9-11-19)15(17(22)23)13-4-2-3-5-14(13)16(21)20(18)12-6-7-12/h2-5,12,15H,6-11H2,1H3,(H,22,23).
What are the key properties of 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid?
2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid is sourced from PubChem (CID 110457653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).