3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C41H45ClFN5O5 — CID 164719723

IUPAC3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C41H45ClFN5O5/c1-46-23-34(32-22-28(43)3-8-31(32)41(46)52)27-20-35(42)33(38(21-27)53-2)19-25-11-15-47(16-12-25)24-37(49)26-13-17-48(18-14-26)30-6-4-29(5-7-30)44-36-9-10-39(50)45-40(36)51/h3-8,20-23,25-26,36,44H,9-19,24H2,1-2H3,(H,45,50,51)
InChIKeyHICRWWGVJLAMBT-UHFFFAOYSA-N
MW742.29 g/mol
LogP5.96
Rot. Bonds10

About 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164719723) has the molecular formula C41H45ClFN5O5 and a molecular weight of 742.29 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID164719723
Molecular FormulaC41H45ClFN5O5
Molecular Weight742.29 g/mol
Exact Mass741.31
IUPAC Name3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C41H45ClFN5O5/c1-46-23-34(32-22-28(43)3-8-31(32)41(46)52)27-20-35(42)33(38(21-27)53-2)19-25-11-15-47(16-12-25)24-37(49)26-13-17-48(18-14-26)30-6-4-29(5-7-30)44-36-9-10-39(50)45-40(36)51/h3-8,20-23,25-26,36,44H,9-19,24H2,1-2H3,(H,45,50,51)
InChIKeyHICRWWGVJLAMBT-UHFFFAOYSA-N
XLogP5.96
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.29
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164719723) is 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is HICRWWGVJLAMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN5O5/c1-46-23-34(32-22-28(43)3-8-31(32)41(46)52)27-20-35(42)33(38(21-27)53-2)19-25-11-15-47(16-12-25)24-37(49)26-13-17-48(18-14-26)30-6-4-29(5-7-30)44-36-9-10-39(50)45-40(36)51/h3-8,20-23,25-26,36,44H,9-19,24H2,1-2H3,(H,45,50,51).
What are the key properties of 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 742.29 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).