N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide

C21H26N4O4 — CID 166425924

IUPACN-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide
SMILESN[C@@H]1CCC[C@H](CNC(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H26N4O4/c22-13-4-1-3-12(9-13)10-23-19(27)14-5-2-6-15-16(14)11-25(21(15)29)17-7-8-18(26)24-20(17)28/h2,5-6,12-13,17H,1,3-4,7-11,22H2,(H,23,27)(H,24,26,28)/t12-,13+,17?/m0/s1
InChIKeyMQIASCIWGZSJHK-YORJJWTOSA-N
MW398.46 g/mol
LogP0.69
Rot. Bonds4

About N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide

N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 166425924) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide
PubChem CID166425924
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide
SMILESN[C@@H]1CCC[C@H](CNC(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H26N4O4/c22-13-4-1-3-12(9-13)10-23-19(27)14-5-2-6-15-16(14)11-25(21(15)29)17-7-8-18(26)24-20(17)28/h2,5-6,12-13,17H,1,3-4,7-11,22H2,(H,23,27)(H,24,26,28)/t12-,13+,17?/m0/s1
InChIKeyMQIASCIWGZSJHK-YORJJWTOSA-N
XLogP0.69
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-N-(2-methylcyclopropyl)-1-oxo-3H-isoindole-4-carboxamide
CID 146149971
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonyl]amino]butanoic acid
CID 166426077
N-(4-amino-2-methylbutan-2-yl)-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide;hydrochloride
CID 167877084
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-fluorobenzamide
CID 154810838

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide?
The IUPAC name of N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide (CID 166425924) is N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide.
What is the SMILES notation for N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide?
The canonical SMILES for N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide is N[C@@H]1CCC[C@H](CNC(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide?
The InChIKey is MQIASCIWGZSJHK-YORJJWTOSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-13-4-1-3-12(9-13)10-23-19(27)14-5-2-6-15-16(14)11-25(21(15)29)17-7-8-18(26)24-20(17)28/h2,5-6,12-13,17H,1,3-4,7-11,22H2,(H,23,27)(H,24,26,28)/t12-,13+,17?/m0/s1.
What are the key properties of N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide?
N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 166425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).