2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide

C38H37N9O8 — CID 121427802

IUPAC2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
SMILESCc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C38H37N9O8/c1-21-32(22(2)55-45-21)23-8-10-24(11-9-23)34-35(46-17-16-39-18-28(46)43-34)42-19-30(49)40-14-3-4-15-41-31(50)20-54-27-7-5-6-25-33(27)38(53)47(37(25)52)26-12-13-29(48)44-36(26)51/h5-11,16-18,26,42H,3-4,12-15,19-20H2,1-2H3,(H,40,49)(H,41,50)(H,44,48,51)
InChIKeyLBBCBGBNFQQOSZ-UHFFFAOYSA-N
MW747.77 g/mol
LogP2.57
Rot. Bonds14

About 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide

2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide (PubChem CID 121427802) has the molecular formula C38H37N9O8 and a molecular weight of 747.77 g/mol. Its IUPAC name is 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
PubChem CID121427802
Molecular FormulaC38H37N9O8
Molecular Weight747.77 g/mol
Exact Mass747.28
IUPAC Name2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide
SMILESCc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C38H37N9O8/c1-21-32(22(2)55-45-21)23-8-10-24(11-9-23)34-35(46-17-16-39-18-28(46)43-34)42-19-30(49)40-14-3-4-15-41-31(50)20-54-27-7-5-6-25-33(27)38(53)47(37(25)52)26-12-13-29(48)44-36(26)51/h5-11,16-18,26,42H,3-4,12-15,19-20H2,1-2H3,(H,40,49)(H,41,50)(H,44,48,51)
InChIKeyLBBCBGBNFQQOSZ-UHFFFAOYSA-N
XLogP2.57
TPSA219.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide?
The IUPAC name of 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide (CID 121427802) is 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide.
What is the SMILES notation for 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide?
The canonical SMILES for 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide is Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide?
The InChIKey is LBBCBGBNFQQOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N9O8/c1-21-32(22(2)55-45-21)23-8-10-24(11-9-23)34-35(46-17-16-39-18-28(46)43-34)42-19-30(49)40-14-3-4-15-41-31(50)20-54-27-7-5-6-25-33(27)38(53)47(37(25)52)26-12-13-29(48)44-36(26)51/h5-11,16-18,26,42H,3-4,12-15,19-20H2,1-2H3,(H,40,49)(H,41,50)(H,44,48,51).
What are the key properties of 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide?
2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide has a molecular weight of 747.77 g/mol, XLogP of 2.57, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]acetamide is sourced from PubChem (CID 121427802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).