4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

C45H48ClFN10O6 — CID 167206442

IUPAC4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c(N3CCC4(CC3)CN(CCOCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C45H48ClFN10O6/c46-30-10-13-49-36(24-30)51-41(59)28-4-6-33(34(47)23-28)38-39-40(48)50-14-17-56(39)44(53-38)55-15-11-45(12-16-55)26-54(27-45)18-21-62-19-2-1-3-20-63-31-5-7-32-29(22-31)25-57(43(32)61)35-8-9-37(58)52-42(35)60/h4-7,10,13-14,17,22-24,35H,1-3,8-9,11-12,15-16,18-21,25-27H2,(H2,48,50)(H,49,51,59)(H,52,58,60)
InChIKeyGSARNZFELKEFFP-UHFFFAOYSA-N
MW879.39 g/mol
LogP5.35
Rot. Bonds15

About 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (PubChem CID 167206442) has the molecular formula C45H48ClFN10O6 and a molecular weight of 879.39 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
PubChem CID167206442
Molecular FormulaC45H48ClFN10O6
Molecular Weight879.39 g/mol
Exact Mass878.34
IUPAC Name4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c(N3CCC4(CC3)CN(CCOCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C45H48ClFN10O6/c46-30-10-13-49-36(24-30)51-41(59)28-4-6-33(34(47)23-28)38-39-40(48)50-14-17-56(39)44(53-38)55-15-11-45(12-16-55)26-54(27-45)18-21-62-19-2-1-3-20-63-31-5-7-32-29(22-31)25-57(43(32)61)35-8-9-37(58)52-42(35)60/h4-7,10,13-14,17,22-24,35H,1-3,8-9,11-12,15-16,18-21,25-27H2,(H2,48,50)(H,49,51,59)(H,52,58,60)
InChIKeyGSARNZFELKEFFP-UHFFFAOYSA-N
XLogP5.35
TPSA189.62 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.39
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The IUPAC name of 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206442) is 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.
What is the SMILES notation for 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The canonical SMILES for 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is Nc1nccn2c(N3CCC4(CC3)CN(CCOCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is GSARNZFELKEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClFN10O6/c46-30-10-13-49-36(24-30)51-41(59)28-4-6-33(34(47)23-28)38-39-40(48)50-14-17-56(39)44(53-38)55-15-11-45(12-16-55)26-54(27-45)18-21-62-19-2-1-3-20-63-31-5-7-32-29(22-31)25-57(43(32)61)35-8-9-37(58)52-42(35)60/h4-7,10,13-14,17,22-24,35H,1-3,8-9,11-12,15-16,18-21,25-27H2,(H2,48,50)(H,49,51,59)(H,52,58,60).
What are the key properties of 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 879.39 g/mol, XLogP of 5.35, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-[2-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 167206442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).