1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid

C21H29N3O2 — CID 69392181

IUPAC1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4)CC2)C1
InChIInChI=1S/C21H29N3O2/c25-20(26)24-13-15-3-1-2-4-19(15)21(14-24)7-9-23(10-8-21)18-11-16-5-6-17(12-18)22-16/h1-4,16-18,22H,5-14H2,(H,25,26)
InChIKeyGWVNTEDQIVILDI-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.80
Rot. Bonds1

About 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid

1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid (PubChem CID 69392181) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
PubChem CID69392181
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4)CC2)C1
InChIInChI=1S/C21H29N3O2/c25-20(26)24-13-15-3-1-2-4-19(15)21(14-24)7-9-23(10-8-21)18-11-16-5-6-17(12-18)22-16/h1-4,16-18,22H,5-14H2,(H,25,26)
InChIKeyGWVNTEDQIVILDI-UHFFFAOYSA-N
XLogP2.80
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid (CID 69392181) is 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid is O=C(O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4)CC2)C1.
What is the InChIKey of 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is GWVNTEDQIVILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20(26)24-13-15-3-1-2-4-19(15)21(14-24)7-9-23(10-8-21)18-11-16-5-6-17(12-18)22-16/h1-4,16-18,22H,5-14H2,(H,25,26).
What are the key properties of 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 69392181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).