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

C25H34ClN3O3 — CID 140559257

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

3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride (PubChem CID 140559257) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride
• PubChem CID: 140559257
• Molecular Formula: C25H34ClN3O3
• Molecular Weight: 460.02 g/mol
• Exact Mass: 459.23
• IUPAC Name: 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(C1CC1)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)O)CC2)C1
• InChI: InChI=1S/C25H33N3O3.ClH/c29-23(17-5-6-17)27-15-18-3-1-2-4-22(18)25(16-27)9-11-26(12-10-25)21-13-19-7-8-20(14-21)28(19)24(30)31;/h1-4,17,19-21H,5-16H2,(H,30,31);1H
• InChIKey: QZKOQQUHJYOSFK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride?

The IUPAC name of 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride (CID 140559257) is 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride is Cl.O=C(C1CC1)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)O)CC2)C1.

What is the InChIKey of 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride?

The InChIKey is QZKOQQUHJYOSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.ClH/c29-23(17-5-6-17)27-15-18-3-1-2-4-22(18)25(16-27)9-11-26(12-10-25)21-13-19-7-8-20(14-21)28(19)24(30)31;/h1-4,17,19-21H,5-16H2,(H,30,31);1H.

What are the key properties of 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride?

3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride has a molecular weight of 460.02 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 140559257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).