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

C27H33N3O6 — CID 67332612

IUPACmethyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CNC4CCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C27H33N3O6/c1-34-25(31)10-9-23(26(28)32)30-16-22-21(27(30)33)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-29-20-11-13-35-14-12-20/h2-8,20,23,29H,9-17H2,1H3,(H2,28,32)
InChIKeyOFXFSOXRPJBBMN-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.30
Rot. Bonds11

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

methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67332612) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67332612
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Namemethyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CNC4CCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C27H33N3O6/c1-34-25(31)10-9-23(26(28)32)30-16-22-21(27(30)33)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-29-20-11-13-35-14-12-20/h2-8,20,23,29H,9-17H2,1H3,(H2,28,32)
InChIKeyOFXFSOXRPJBBMN-UHFFFAOYSA-N
XLogP2.30
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67332612) is methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CNC4CCOCC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is OFXFSOXRPJBBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-34-25(31)10-9-23(26(28)32)30-16-22-21(27(30)33)3-2-4-24(22)36-17-19-7-5-18(6-8-19)15-29-20-11-13-35-14-12-20/h2-8,20,23,29H,9-17H2,1H3,(H2,28,32).
What are the key properties of methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 495.58 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67332612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).