4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C41H41N9O7S — CID 166472584

About 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 166472584) has the molecular formula C41H41N9O7S and a molecular weight of 803.90 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 166472584
• Molecular Formula: C41H41N9O7S
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.28
• IUPAC Name: 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: Nc1nccn2c([C@@H]3CCCN3CCOCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
• InChI: InChI=1S/C41H41N9O7S/c42-36-35-34(25-9-11-26(12-10-25)38(52)45-31-8-1-2-15-43-31)47-37(49(35)18-16-44-36)28-6-4-17-48(28)19-20-56-21-22-57-23-24-58-30-7-3-5-27-33(30)41(55)50(40(27)54)29-13-14-32(51)46-39(29)53/h1-3,5,7-12,15-16,18,28-29H,4,6,13-14,17,19-24H2,(H2,42,44)(H,43,45,52)(H,46,51,53)/t28-,29?/m0/s1
• InChIKey: OBXJHOFJHXICIA-XLTVJXRZSA-N
• XLogP: 3.99
• TPSA: 203.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.90
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 166472584) is 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1nccn2c([C@@H]3CCCN3CCOCCOCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is OBXJHOFJHXICIA-XLTVJXRZSA-N. The full InChI is InChI=1S/C41H41N9O7S/c42-36-35-34(25-9-11-26(12-10-25)38(52)45-31-8-1-2-15-43-31)47-37(49(35)18-16-44-36)28-6-4-17-48(28)19-20-56-21-22-57-23-24-58-30-7-3-5-27-33(30)41(55)50(40(27)54)29-13-14-32(51)46-39(29)53/h1-3,5,7-12,15-16,18,28-29H,4,6,13-14,17,19-24H2,(H2,42,44)(H,43,45,52)(H,46,51,53)/t28-,29?/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 803.90 g/mol, XLogP of 3.99, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166472584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).