1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone

C23H29N5O3 — CID 136873077

About 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone

1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 136873077) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
• PubChem CID: 136873077
• Molecular Formula: C23H29N5O3
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.23
• IUPAC Name: 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone
• SMILES: COc1ccc(OCC(=O)N2CC[C@@]3(C2)Nc2cccnc2N/C3=N\C(C)(C)C)cc1
• InChI: InChI=1S/C23H29N5O3/c1-22(2,3)27-21-23(26-18-6-5-12-24-20(18)25-21)11-13-28(15-23)19(29)14-31-17-9-7-16(30-4)8-10-17/h5-10,12,26H,11,13-15H2,1-4H3,(H,24,25,27)/t23-/m0/s1
• InChIKey: UQUIUTFPBNRYTM-QHCPKHFHSA-N
• XLogP: 3.17
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?

The IUPAC name of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone (CID 136873077) is 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone.

What is the SMILES notation for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?

The canonical SMILES for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CC[C@@]3(C2)Nc2cccnc2N/C3=N\C(C)(C)C)cc1.

What is the InChIKey of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?

The InChIKey is UQUIUTFPBNRYTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-22(2,3)27-21-23(26-18-6-5-12-24-20(18)25-21)11-13-28(15-23)19(29)14-31-17-9-7-16(30-4)8-10-17/h5-10,12,26H,11,13-15H2,1-4H3,(H,24,25,27)/t23-/m0/s1.

What are the key properties of 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone?

1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 423.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-tert-butyliminospiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 136873077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).