ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate

C26H32ClN3O5 — CID 142770216

About ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate

ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate (PubChem CID 142770216) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate
• PubChem CID: 142770216
• Molecular Formula: C26H32ClN3O5
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.20
• IUPAC Name: ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(Cl)c2)CC1
• InChI: InChI=1S/C26H32ClN3O5/c1-5-34-25(33)23(31)20-7-9-22-26(28(4)14-15-30(20)22)10-12-29(13-11-26)24(32)18-6-8-21(19(27)16-18)35-17(2)3/h6-9,16-17H,5,10-15H2,1-4H3
• InChIKey: AIFAGFODPIWWCD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate (CID 142770216) is ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(Cl)c2)CC1.

What is the InChIKey of ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate?

The InChIKey is AIFAGFODPIWWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-5-34-25(33)23(31)20-7-9-22-26(28(4)14-15-30(20)22)10-12-29(13-11-26)24(32)18-6-8-21(19(27)16-18)35-17(2)3/h6-9,16-17H,5,10-15H2,1-4H3.

What are the key properties of ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate?

ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate has a molecular weight of 502.01 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate is sourced from PubChem (CID 142770216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).