methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C27H31F2N3O5 — CID 67333435

IUPACmethyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)(F)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H31F2N3O5/c1-36-24(33)10-9-22(25(30)34)32-16-21-20(26(32)35)3-2-4-23(21)37-17-19-7-5-18(6-8-19)15-31-13-11-27(28,29)12-14-31/h2-8,22H,9-17H2,1H3,(H2,30,34)
InChIKeyOAFDJALXGAJPSI-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.26
Rot. Bonds10

About methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67333435) has the molecular formula C27H31F2N3O5 and a molecular weight of 515.56 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67333435
Molecular FormulaC27H31F2N3O5
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Namemethyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)(F)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H31F2N3O5/c1-36-24(33)10-9-22(25(30)34)32-16-21-20(26(32)35)3-2-4-23(21)37-17-19-7-5-18(6-8-19)15-31-13-11-27(28,29)12-14-31/h2-8,22H,9-17H2,1H3,(H2,30,34)
InChIKeyOAFDJALXGAJPSI-UHFFFAOYSA-N
XLogP3.26
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67333435) is methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)(F)CC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is OAFDJALXGAJPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5/c1-36-24(33)10-9-22(25(30)34)32-16-21-20(26(32)35)3-2-4-23(21)37-17-19-7-5-18(6-8-19)15-31-13-11-27(28,29)12-14-31/h2-8,22H,9-17H2,1H3,(H2,30,34).
What are the key properties of methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 515.56 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67333435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).