[1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid

C26H35F3N2O3 — CID 155830913

About [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid

[1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830913) has the molecular formula C26H35F3N2O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155830913
• Molecular Formula: C26H35F3N2O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.26
• IUPAC Name: [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC1CC1C(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N2O.C2HF3O2/c1-18-14-21(18)23(27)26-16-20-8-4-5-9-22(20)24(17-26)10-12-25(13-11-24)15-19-6-2-3-7-19;3-2(4,5)1(6)7/h4-5,8-9,18-19,21H,2-3,6-7,10-17H2,1H3;(H,6,7)
• InChIKey: XUCDZPMOKCUQJV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid (CID 155830913) is [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid is CC1CC1C(=O)N1Cc2ccccc2C2(CCN(CC3CCCC3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XUCDZPMOKCUQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O.C2HF3O2/c1-18-14-21(18)23(27)26-16-20-8-4-5-9-22(20)24(17-26)10-12-25(13-11-24)15-19-6-2-3-7-19;3-2(4,5)1(6)7/h4-5,8-9,18-19,21H,2-3,6-7,10-17H2,1H3;(H,6,7).

What are the key properties of [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid?

[1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.57 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).