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

C27H32FN3O5 — CID 67333925

IUPACmethyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H32FN3O5/c1-35-25(32)10-9-23(26(29)33)31-16-22-21(27(31)34)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-30-13-11-20(28)12-14-30/h2-8,20,23H,9-17H2,1H3,(H2,29,33)
InChIKeyCVNAGQYUDOKXLF-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.96
Rot. Bonds10

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

methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67333925) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67333925
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Namemethyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H32FN3O5/c1-35-25(32)10-9-23(26(29)33)31-16-22-21(27(31)34)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-30-13-11-20(28)12-14-30/h2-8,20,23H,9-17H2,1H3,(H2,29,33)
InChIKeyCVNAGQYUDOKXLF-UHFFFAOYSA-N
XLogP2.96
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.96
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-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67333925) is methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-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-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(F)CC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is CVNAGQYUDOKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-35-25(32)10-9-23(26(29)33)31-16-22-21(27(31)34)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-30-13-11-20(28)12-14-30/h2-8,20,23H,9-17H2,1H3,(H2,29,33).
What are the key properties of methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 497.57 g/mol, XLogP of 2.96, 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-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67333925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).