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

C30H41N5O3 — CID 58089806

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

propyl 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 58089806) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is propyl 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: propyl 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: 58089806
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: propyl 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: CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)c1cc(C)n(C)n1)Cc1ccccc13)C2
• InChI: InChI=1S/C30H41N5O3/c1-4-15-38-29(37)35-23-9-10-24(35)18-25(17-23)33-13-11-30(12-14-33)20-34(19-22-7-5-6-8-26(22)30)28(36)27-16-21(2)32(3)31-27/h5-8,16,23-25H,4,9-15,17-20H2,1-3H3
• InChIKey: AVUBURTUWFQWFQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propyl 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 propyl 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 58089806) is propyl 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 propyl 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 propyl 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 CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(=O)c1cc(C)n(C)n1)Cc1ccccc13)C2.

What is the InChIKey of propyl 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 AVUBURTUWFQWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-4-15-38-29(37)35-23-9-10-24(35)18-25(17-23)33-13-11-30(12-14-33)20-34(19-22-7-5-6-8-26(22)30)28(36)27-16-21(2)32(3)31-27/h5-8,16,23-25H,4,9-15,17-20H2,1-3H3.

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

propyl 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 519.69 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 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 58089806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).