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

C28H34N4O6 — CID 67334873

IUPACmethyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(C(C)=O)CC4)cc3)cccc2C1=O
InChIInChI=1S/C28H34N4O6/c1-19(33)31-14-12-30(13-15-31)16-20-6-8-21(9-7-20)18-38-25-5-3-4-22-23(25)17-32(28(22)36)24(27(29)35)10-11-26(34)37-2/h3-9,24H,10-18H2,1-2H3,(H2,29,35)
InChIKeySQFFXOAYEGKVQH-UHFFFAOYSA-N
MW522.60 g/mol
LogP1.69
Rot. Bonds10

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

methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate (PubChem CID 67334873) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
PubChem CID67334873
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Namemethyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(C(C)=O)CC4)cc3)cccc2C1=O
InChIInChI=1S/C28H34N4O6/c1-19(33)31-14-12-30(13-15-31)16-20-6-8-21(9-7-20)18-38-25-5-3-4-22-23(25)17-32(28(22)36)24(27(29)35)10-11-26(34)37-2/h3-9,24H,10-18H2,1-2H3,(H2,29,35)
InChIKeySQFFXOAYEGKVQH-UHFFFAOYSA-N
XLogP1.69
TPSA122.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668
methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334494
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67334099
methyl 5-amino-5-oxo-4-[3-oxo-7-(quinolin-2-ylmethoxy)-1H-isoindol-2-yl]pentanoate
CID 67334661
potassium;4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methyl 5-amino-4-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;2-methylpropan-2-ol
CID 159080175
tert-butyl (4S)-5-amino-4-[7-[[4-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 169035082
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate?
The IUPAC name of methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate (CID 67334873) is methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate.
What is the SMILES notation for methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate?
The canonical SMILES for methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(C(C)=O)CC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate?
The InChIKey is SQFFXOAYEGKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-19(33)31-14-12-30(13-15-31)16-20-6-8-21(9-7-20)18-38-25-5-3-4-22-23(25)17-32(28(22)36)24(27(29)35)10-11-26(34)37-2/h3-9,24H,10-18H2,1-2H3,(H2,29,35).
What are the key properties of methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate?
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate has a molecular weight of 522.60 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate is sourced from PubChem (CID 67334873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).