tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate

C25H33N5O3 — CID 166478071

About tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate (PubChem CID 166478071) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166478071
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCC3(CC2)CNc2nnc(-c4ccccc4O)cc23)C1
• InChI: InChI=1S/C25H33N5O3/c1-24(2,3)33-23(32)30-11-8-17(15-30)29-12-9-25(10-13-29)16-26-22-19(25)14-20(27-28-22)18-6-4-5-7-21(18)31/h4-7,14,17,31H,8-13,15-16H2,1-3H3,(H,26,28)
• InChIKey: JYBMNEHABRFSLD-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate (CID 166478071) is tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC3(CC2)CNc2nnc(-c4ccccc4O)cc23)C1.

What is the InChIKey of tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate?

The InChIKey is JYBMNEHABRFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-24(2,3)33-23(32)30-11-8-17(15-30)29-12-9-25(10-13-29)16-26-22-19(25)14-20(27-28-22)18-6-4-5-7-21(18)31/h4-7,14,17,31H,8-13,15-16H2,1-3H3,(H,26,28).

What are the key properties of tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(2-hydroxyphenyl)spiro[6,7-dihydropyrrolo[2,3-c]pyridazine-5,4'-piperidine]-1'-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166478071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).