4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

C45H46ClFN10O8 — CID 167206460

IUPAC4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c(N3CCC4(CCN(CCOCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4=O)CC3)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C45H46ClFN10O8/c46-29-7-11-49-35(25-29)51-40(59)27-1-3-32(33(47)24-27)37-38-39(48)50-12-16-56(38)44(53-37)55-14-9-45(10-15-55)8-13-54(43(45)62)17-18-63-19-20-64-21-22-65-30-2-4-31-28(23-30)26-57(42(31)61)34-5-6-36(58)52-41(34)60/h1-4,7,11-12,16,23-25,34H,5-6,8-10,13-15,17-22,26H2,(H2,48,50)(H,49,51,59)(H,52,58,60)
InChIKeyIVLIAAFKPRIDNV-UHFFFAOYSA-N
MW909.38 g/mol
LogP4.11
Rot. Bonds15

About 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (PubChem CID 167206460) has the molecular formula C45H46ClFN10O8 and a molecular weight of 909.38 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
PubChem CID167206460
Molecular FormulaC45H46ClFN10O8
Molecular Weight909.38 g/mol
Exact Mass908.32
IUPAC Name4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c(N3CCC4(CCN(CCOCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4=O)CC3)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C45H46ClFN10O8/c46-29-7-11-49-35(25-29)51-40(59)27-1-3-32(33(47)24-27)37-38-39(48)50-12-16-56(38)44(53-37)55-14-9-45(10-15-55)8-13-54(43(45)62)17-18-63-19-20-64-21-22-65-30-2-4-31-28(23-30)26-57(42(31)61)34-5-6-36(58)52-41(34)60/h1-4,7,11-12,16,23-25,34H,5-6,8-10,13-15,17-22,26H2,(H2,48,50)(H,49,51,59)(H,52,58,60)
InChIKeyIVLIAAFKPRIDNV-UHFFFAOYSA-N
XLogP4.11
TPSA215.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.38
LogP ≤ 54.11
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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206460) is 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is Nc1nccn2c(N3CCC4(CCN(CCOCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4=O)CC3)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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is IVLIAAFKPRIDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClFN10O8/c46-29-7-11-49-35(25-29)51-40(59)27-1-3-32(33(47)24-27)37-38-39(48)50-12-16-56(38)44(53-37)55-14-9-45(10-15-55)8-13-54(43(45)62)17-18-63-19-20-64-21-22-65-30-2-4-31-28(23-30)26-57(42(31)61)34-5-6-36(58)52-41(34)60/h1-4,7,11-12,16,23-25,34H,5-6,8-10,13-15,17-22,26H2,(H2,48,50)(H,49,51,59)(H,52,58,60).
What are the key properties of 4-[8-amino-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 909.38 g/mol, XLogP of 4.11, 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)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 167206460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).