3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C20H23N7O3 — CID 167732044

IUPAC3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN[C@@H]4CNC[C@@H]4n4ccnn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-18-4-3-16(19(29)24-18)26-11-13-2-1-12(7-14(13)20(26)30)8-22-15-9-21-10-17(15)27-6-5-23-25-27/h1-2,5-7,15-17,21-22H,3-4,8-11H2,(H,24,28,29)/t15-,16?,17+/m1/s1
InChIKeyBPQDWNZHIUOYTR-SKQWJGTPSA-N
MW409.45 g/mol
LogP-0.66
Rot. Bonds5

About 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167732044) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167732044
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN[C@@H]4CNC[C@@H]4n4ccnn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H23N7O3/c28-18-4-3-16(19(29)24-18)26-11-13-2-1-12(7-14(13)20(26)30)8-22-15-9-21-10-17(15)27-6-5-23-25-27/h1-2,5-7,15-17,21-22H,3-4,8-11H2,(H,24,28,29)/t15-,16?,17+/m1/s1
InChIKeyBPQDWNZHIUOYTR-SKQWJGTPSA-N
XLogP-0.66
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733385
3-[5-[[[(1R,5R,6R)-3-azabicyclo[3.2.2]nonan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727364
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[5-[[[(1S,5S,6R)-2-azabicyclo[3.2.0]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722071
3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722386
3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[5-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728972
3-[5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716228

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167732044) is 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN[C@@H]4CNC[C@@H]4n4ccnn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BPQDWNZHIUOYTR-SKQWJGTPSA-N. The full InChI is InChI=1S/C20H23N7O3/c28-18-4-3-16(19(29)24-18)26-11-13-2-1-12(7-14(13)20(26)30)8-22-15-9-21-10-17(15)27-6-5-23-25-27/h1-2,5-7,15-17,21-22H,3-4,8-11H2,(H,24,28,29)/t15-,16?,17+/m1/s1.
What are the key properties of 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 409.45 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[[[(3R,4S)-4-(triazol-1-yl)pyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167732044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).