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

C44H46ClFN10O7 — CID 167206461

IUPAC4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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(CCOCCOCCOc3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C44H46ClFN10O7/c45-29-7-10-48-35(22-29)50-40(58)27-2-4-31(33(46)21-27)37-38-39(47)49-11-14-55(38)43(52-37)54-12-8-44(9-13-54)25-53(26-44)15-16-61-17-18-62-19-20-63-30-3-1-28-24-56(42(60)32(28)23-30)34-5-6-36(57)51-41(34)59/h1-4,7,10-11,14,21-23,34H,5-6,8-9,12-13,15-20,24-26H2,(H2,47,49)(H,48,50,58)(H,51,57,59)
InChIKeyAVDAATPVERUJJJ-UHFFFAOYSA-N
MW881.37 g/mol
LogP4.19
Rot. Bonds15

About 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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 167206461) has the molecular formula C44H46ClFN10O7 and a molecular weight of 881.37 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
PubChem CID167206461
Molecular FormulaC44H46ClFN10O7
Molecular Weight881.37 g/mol
Exact Mass880.32
IUPAC Name4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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(CCOCCOCCOc3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C44H46ClFN10O7/c45-29-7-10-48-35(22-29)50-40(58)27-2-4-31(33(46)21-27)37-38-39(47)49-11-14-55(38)43(52-37)54-12-8-44(9-13-54)25-53(26-44)15-16-61-17-18-62-19-20-63-30-3-1-28-24-56(42(60)32(28)23-30)34-5-6-36(57)51-41(34)59/h1-4,7,10-11,14,21-23,34H,5-6,8-9,12-13,15-20,24-26H2,(H2,47,49)(H,48,50,58)(H,51,57,59)
InChIKeyAVDAATPVERUJJJ-UHFFFAOYSA-N
XLogP4.19
TPSA198.85 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.37
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206461) is 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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(CCOCCOCCOc3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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 AVDAATPVERUJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClFN10O7/c45-29-7-10-48-35(22-29)50-40(58)27-2-4-31(33(46)21-27)37-38-39(47)49-11-14-55(38)43(52-37)54-12-8-44(9-13-54)25-53(26-44)15-16-61-17-18-62-19-20-63-30-3-1-28-24-56(42(60)32(28)23-30)34-5-6-36(57)51-41(34)59/h1-4,7,10-11,14,21-23,34H,5-6,8-9,12-13,15-20,24-26H2,(H2,47,49)(H,48,50,58)(H,51,57,59).
What are the key properties of 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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 881.37 g/mol, XLogP of 4.19, 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-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]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 167206461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).