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

C26H34N4O4 — CID 165386859

IUPACtert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCNc1nc(-c2ccc3c(c2)C(C)N(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc(C)c1C
InChIInChI=1S/C26H34N4O4/c1-14-12-20(29-24(28-7)15(14)2)17-8-9-18-19(13-17)16(3)30(25(18)33)21(23(27)32)10-11-22(31)34-26(4,5)6/h8-9,12-13,16,21H,10-11H2,1-7H3,(H2,27,32)(H,28,29)
InChIKeyBSGREKIFFOAIRV-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.90
Rot. Bonds7

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

tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 165386859) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID165386859
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nametert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCNc1nc(-c2ccc3c(c2)C(C)N(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc(C)c1C
InChIInChI=1S/C26H34N4O4/c1-14-12-20(29-24(28-7)15(14)2)17-8-9-18-19(13-17)16(3)30(25(18)33)21(23(27)32)10-11-22(31)34-26(4,5)6/h8-9,12-13,16,21H,10-11H2,1-7H3,(H2,27,32)(H,28,29)
InChIKeyBSGREKIFFOAIRV-UHFFFAOYSA-N
XLogP3.90
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 165386859) is tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CNc1nc(-c2ccc3c(c2)C(C)N(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc(C)c1C.
What is the InChIKey of tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is BSGREKIFFOAIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-14-12-20(29-24(28-7)15(14)2)17-8-9-18-19(13-17)16(3)30(25(18)33)21(23(27)32)10-11-22(31)34-26(4,5)6/h8-9,12-13,16,21H,10-11H2,1-7H3,(H2,27,32)(H,28,29).
What are the key properties of tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 466.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 165386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).