2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate

C21H18N4O6 — CID 69248796

IUPAC2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)N(CCOC(=O)c3cccnc3)C1=O)C2=O
InChIInChI=1S/C21H18N4O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10,22H2
InChIKeySMHAAFHAQAVSNH-UHFFFAOYSA-N
MW422.40 g/mol
LogP0.63
Rot. Bonds5

About 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate (PubChem CID 69248796) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
PubChem CID69248796
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)N(CCOC(=O)c3cccnc3)C1=O)C2=O
InChIInChI=1S/C21H18N4O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10,22H2
InChIKeySMHAAFHAQAVSNH-UHFFFAOYSA-N
XLogP0.63
TPSA139.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 3-methyl-2-(pyridine-3-carbonylamino)butanoate
CID 68705383
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
CID 175046688
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyrimidine-4-carboxylate
CID 141276656
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
CID 170453172
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate (CID 69248796) is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate is Nc1cccc2c1C(=O)N(C1CCC(=O)N(CCOC(=O)c3cccnc3)C1=O)C2=O.
What is the InChIKey of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
The InChIKey is SMHAAFHAQAVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c22-14-5-1-4-13-17(14)20(29)25(18(13)27)15-6-7-16(26)24(19(15)28)9-10-31-21(30)12-3-2-8-23-11-12/h1-5,8,11,15H,6-7,9-10,22H2.
What are the key properties of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate?
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 69248796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).