[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate

C20H18N4O5 — CID 86717660

IUPAC[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
SMILESNc1cccc2c1CN(C1CCC(=O)N(COC(=O)c3cccnc3)C1=O)C2=O
InChIInChI=1S/C20H18N4O5/c21-15-5-1-4-13-14(15)10-23(18(13)26)16-6-7-17(25)24(19(16)27)11-29-20(28)12-3-2-8-22-9-12/h1-5,8-9,16H,6-7,10-11,21H2
InChIKeyHDEKRCAKSQFBRD-UHFFFAOYSA-N
MW394.39 g/mol
LogP0.95
Rot. Bonds4

About [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate

[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 86717660) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
PubChem CID86717660
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
SMILESNc1cccc2c1CN(C1CCC(=O)N(COC(=O)c3cccnc3)C1=O)C2=O
InChIInChI=1S/C20H18N4O5/c21-15-5-1-4-13-14(15)10-23(18(13)26)16-6-7-17(25)24(19(16)27)11-29-20(28)12-3-2-8-22-9-12/h1-5,8-9,16H,6-7,10-11,21H2
InChIKeyHDEKRCAKSQFBRD-UHFFFAOYSA-N
XLogP0.95
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-2-carboxylate
CID 57394497
Methyl 5-[[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]carbamoyl]pyridine-3-carboxylate
CID 129626098
Methyl 5-[[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]carbamoyl]pyridine-3-carboxylate
CID 129626099
methyl 3-({[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)-2-methylbenzoate
CID 1300533
methyl 3-({[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate
CID 1255326
Methyl 4-({[2-(2,3-dihydro-1H-indol-1-YL)-2-(pyridin-3-YL)ethyl]carbamoyl}formamido)benzoate
CID 16017403
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
2-[3-(6-Oxo-1,2,3,4,6,10b-hexahydro-pyrido[2,1-a]isoindol-10-yl)-ureido]-nicotinic acid methyl ester
CID 67283821
US11802131, Example 42
CID 137533602

Frequently Asked Questions

What is the IUPAC name of [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate (CID 86717660) is [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate is Nc1cccc2c1CN(C1CCC(=O)N(COC(=O)c3cccnc3)C1=O)C2=O.
What is the InChIKey of [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?
The InChIKey is HDEKRCAKSQFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c21-15-5-1-4-13-14(15)10-23(18(13)26)16-6-7-17(25)24(19(16)27)11-29-20(28)12-3-2-8-22-9-12/h1-5,8-9,16H,6-7,10-11,21H2.
What are the key properties of [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?
[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 86717660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).