tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C27H36N4O5 — CID 177240906

IUPACtert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c(C2CCN(C)CC2)o1
InChIInChI=1S/C27H36N4O5/c1-16-29-23(24(35-16)17-10-12-30(5)13-11-17)18-6-7-20-19(14-18)15-31(26(20)34)21(25(28)33)8-9-22(32)36-27(2,3)4/h6-7,14,17,21H,8-13,15H2,1-5H3,(H2,28,33)
InChIKeyGGFQBXZBWNWXMG-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 177240906) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID177240906
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c(C2CCN(C)CC2)o1
InChIInChI=1S/C27H36N4O5/c1-16-29-23(24(35-16)17-10-12-30(5)13-11-17)18-6-7-20-19(14-18)15-31(26(20)34)21(25(28)33)8-9-22(32)36-27(2,3)4/h6-7,14,17,21H,8-13,15H2,1-5H3,(H2,28,33)
InChIKeyGGFQBXZBWNWXMG-UHFFFAOYSA-N
XLogP3.39
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 177240906) is tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cc1nc(-c2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)c(C2CCN(C)CC2)o1.
What is the InChIKey of tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is GGFQBXZBWNWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16-29-23(24(35-16)17-10-12-30(5)13-11-17)18-6-7-20-19(14-18)15-31(26(20)34)21(25(28)33)8-9-22(32)36-27(2,3)4/h6-7,14,17,21H,8-13,15H2,1-5H3,(H2,28,33).
What are the key properties of tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 496.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 177240906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).