[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate

C25H24N4O7 — CID 68705383

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccnc1)C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C25H24N4O7/c1-14(2)20(27-21(31)15-6-5-11-26-12-15)25(35)36-13-28-19(30)10-9-18(24(28)34)29-22(32)16-7-3-4-8-17(16)23(29)33/h3-8,11-12,14,18,20H,9-10,13H2,1-2H3,(H,27,31)
InChIKeyAFAMRHOZSQBLJP-UHFFFAOYSA-N
MW492.49 g/mol
LogP1.15
Rot. Bonds7

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate (PubChem CID 68705383) has the molecular formula C25H24N4O7 and a molecular weight of 492.49 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
PubChem CID68705383
Molecular FormulaC25H24N4O7
Molecular Weight492.49 g/mol
Exact Mass492.16
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
SMILESCC(C)C(NC(=O)c1cccnc1)C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C25H24N4O7/c1-14(2)20(27-21(31)15-6-5-11-26-12-15)25(35)36-13-28-19(30)10-9-18(24(28)34)29-22(32)16-7-3-4-8-17(16)23(29)33/h3-8,11-12,14,18,20H,9-10,13H2,1-2H3,(H,27,31)
InChIKeyAFAMRHOZSQBLJP-UHFFFAOYSA-N
XLogP1.15
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]propanoate
CID 141276609
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-pyrrolidin-1-ylpropanoylamino)propanoate
CID 141276668
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyrimidine-4-carboxylate
CID 141276656
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-2-(2-piperidin-1-ylbutanoylamino)propanoate
CID 141276642
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
methyl (2S)-2-(2-aminobutanoylamino)-4-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]-3-methylbutanoate
CID 66546659
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
CID 176626236
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
CID 141276635

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate (CID 68705383) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate is CC(C)C(NC(=O)c1cccnc1)C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate?
The InChIKey is AFAMRHOZSQBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7/c1-14(2)20(27-21(31)15-6-5-11-26-12-15)25(35)36-13-28-19(30)10-9-18(24(28)34)29-22(32)16-7-3-4-8-17(16)23(29)33/h3-8,11-12,14,18,20H,9-10,13H2,1-2H3,(H,27,31).
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate has a molecular weight of 492.49 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate is sourced from PubChem (CID 68705383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).