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

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

4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 166472551) has the molecular formula C38H33N9O6S and a molecular weight of 743.81 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID	166472551
Molecular Formula	C38H33N9O6S
Molecular Weight	743.81 g/mol
Exact Mass	743.23
IUPAC Name	4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILES	Nc1nccn2c([C@@H]3CCCN3C(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChI	InChI=1S/C38H33N9O6S/c39-33-32-31(21-9-11-22(12-10-21)35(50)42-27-8-1-2-16-40-27)44-34(46(32)19-17-41-33)24-6-4-18-45(24)29(49)15-20-54-26-7-3-5-23-30(26)38(53)47(37(23)52)25-13-14-28(48)43-36(25)51/h1-3,5,7-12,16-17,19,24-25H,4,6,13-15,18,20H2,(H2,39,41)(H,40,42,50)(H,43,48,51)/t24-,25?/m0/s1
InChIKey	BUIGEUQUFVZYKW-SKCDSABHSA-N
XLogP	3.87
TPSA	202.06 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.81
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 166472551) is 4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1nccn2c([C@@H]3CCCN3C(=O)CCSc3cccc4c3C(=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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is BUIGEUQUFVZYKW-SKCDSABHSA-N. The full InChI is InChI=1S/C38H33N9O6S/c39-33-32-31(21-9-11-22(12-10-21)35(50)42-27-8-1-2-16-40-27)44-34(46(32)19-17-41-33)24-6-4-18-45(24)29(49)15-20-54-26-7-3-5-23-30(26)38(53)47(37(23)52)25-13-14-28(48)43-36(25)51/h1-3,5,7-12,16-17,19,24-25H,4,6,13-15,18,20H2,(H2,39,41)(H,40,42,50)(H,43,48,51)/t24-,25?/m0/s1.

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

4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 743.81 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166472551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).