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

C46H50ClFN10O5 — CID 167206453

IUPAC4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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(CCCCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C46H50ClFN10O5/c47-31-13-16-50-37(25-31)52-42(60)29-7-9-34(35(48)24-29)39-40-41(49)51-17-21-57(40)45(54-39)56-19-14-46(15-20-56)27-55(28-46)18-5-3-1-2-4-6-22-63-32-8-10-33-30(23-32)26-58(44(33)62)36-11-12-38(59)53-43(36)61/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,49,51)(H,50,52,60)(H,53,59,61)
InChIKeyKYPYBNHSQKSLCQ-UHFFFAOYSA-N
MW877.42 g/mol
LogP6.50
Rot. Bonds15

About 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (PubChem CID 167206453) has the molecular formula C46H50ClFN10O5 and a molecular weight of 877.42 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
PubChem CID167206453
Molecular FormulaC46H50ClFN10O5
Molecular Weight877.42 g/mol
Exact Mass876.36
IUPAC Name4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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(CCCCCCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
InChIInChI=1S/C46H50ClFN10O5/c47-31-13-16-50-37(25-31)52-42(60)29-7-9-34(35(48)24-29)39-40-41(49)51-17-21-57(40)45(54-39)56-19-14-46(15-20-56)27-55(28-46)18-5-3-1-2-4-6-22-63-32-8-10-33-30(23-32)26-58(44(33)62)36-11-12-38(59)53-43(36)61/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,49,51)(H,50,52,60)(H,53,59,61)
InChIKeyKYPYBNHSQKSLCQ-UHFFFAOYSA-N
XLogP6.50
TPSA180.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.42
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206453) is 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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(CCCCCCCCOc3ccc5c(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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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 KYPYBNHSQKSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClFN10O5/c47-31-13-16-50-37(25-31)52-42(60)29-7-9-34(35(48)24-29)39-40-41(49)51-17-21-57(40)45(54-39)56-19-14-46(15-20-56)27-55(28-46)18-5-3-1-2-4-6-22-63-32-8-10-33-30(23-32)26-58(44(33)62)36-11-12-38(59)53-43(36)61/h7-10,13,16-17,21,23-25,36H,1-6,11-12,14-15,18-20,22,26-28H2,(H2,49,51)(H,50,52,60)(H,53,59,61).
What are the key properties of 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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 877.42 g/mol, XLogP of 6.50, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]octyl]-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 167206453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).