[(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H41N5O4 — CID 58758582

About [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

[(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58758582) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58758582
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(C(=O)N2Cc3ccccc3C3(CCN(C4CC5CCC(C4)N5C(=O)O[C@H]4CCOC4)CC3)C2)nn1C
• InChI: InChI=1S/C31H41N5O4/c1-21-15-28(32-33(21)2)29(37)35-18-22-5-3-4-6-27(22)31(20-35)10-12-34(13-11-31)25-16-23-7-8-24(17-25)36(23)30(38)40-26-9-14-39-19-26/h3-6,15,23-26H,7-14,16-20H2,1-2H3/t23?,24?,25?,26-/m0/s1
• InChIKey: BWCUZCJANVTVNB-ILVMPNSOSA-N
• XLogP: 3.64
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58758582) is [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(C(=O)N2Cc3ccccc3C3(CCN(C4CC5CCC(C4)N5C(=O)O[C@H]4CCOC4)CC3)C2)nn1C.

What is the InChIKey of [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BWCUZCJANVTVNB-ILVMPNSOSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-21-15-28(32-33(21)2)29(37)35-18-22-5-3-4-6-27(22)31(20-35)10-12-34(13-11-31)25-16-23-7-8-24(17-25)36(23)30(38)40-26-9-14-39-19-26/h3-6,15,23-26H,7-14,16-20H2,1-2H3/t23?,24?,25?,26-/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58758582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).