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

C41H47ClFN5O4 — CID 164719776

IUPAC3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C41H47ClFN5O4/c1-46-24-34(33-23-30(43)5-8-32(33)41(46)51)29-21-36(42)35(38(22-29)52-2)25-48-17-12-26(13-18-48)11-16-47-19-14-28(15-20-47)27-3-6-31(7-4-27)44-37-9-10-39(49)45-40(37)50/h3-8,21-24,26,28,37,44H,9-20,25H2,1-2H3,(H,45,49,50)
InChIKeyDEOWTXPECUBOGK-UHFFFAOYSA-N
MW728.31 g/mol
LogP6.71
Rot. Bonds10

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

3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164719776) has the molecular formula C41H47ClFN5O4 and a molecular weight of 728.31 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID164719776
Molecular FormulaC41H47ClFN5O4
Molecular Weight728.31 g/mol
Exact Mass727.33
IUPAC Name3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C41H47ClFN5O4/c1-46-24-34(33-23-30(43)5-8-32(33)41(46)51)29-21-36(42)35(38(22-29)52-2)25-48-17-12-26(13-18-48)11-16-47-19-14-28(15-20-47)27-3-6-31(7-4-27)44-37-9-10-39(49)45-40(37)50/h3-8,21-24,26,28,37,44H,9-20,25H2,1-2H3,(H,45,49,50)
InChIKeyDEOWTXPECUBOGK-UHFFFAOYSA-N
XLogP6.71
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164719776) is 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is DEOWTXPECUBOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClFN5O4/c1-46-24-34(33-23-30(43)5-8-32(33)41(46)51)29-21-36(42)35(38(22-29)52-2)25-48-17-12-26(13-18-48)11-16-47-19-14-28(15-20-47)27-3-6-31(7-4-27)44-37-9-10-39(49)45-40(37)50/h3-8,21-24,26,28,37,44H,9-20,25H2,1-2H3,(H,45,49,50).
What are the key properties of 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 728.31 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).