3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167715256

IUPAC3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O3/c22-16-4-2-13(9-16)7-8-23-11-14-1-3-15-12-25(21(28)17(15)10-14)18-5-6-19(26)24-20(18)27/h1,3,10,13,16,18,23H,2,4-9,11-12,22H2,(H,24,26,27)/t13-,16-,18?/m1/s1
InChIKeyMWPOSWJWHYSTET-HZBOCPGUSA-N
MW384.48 g/mol
LogP1.05
Rot. Bonds6

About 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715256) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167715256
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O3/c22-16-4-2-13(9-16)7-8-23-11-14-1-3-15-12-25(21(28)17(15)10-14)18-5-6-19(26)24-20(18)27/h1,3,10,13,16,18,23H,2,4-9,11-12,22H2,(H,24,26,27)/t13-,16-,18?/m1/s1
InChIKeyMWPOSWJWHYSTET-HZBOCPGUSA-N
XLogP1.05
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731481
3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733572
3-[5-[[[(1R,4S)-4-aminocyclopent-2-en-1-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741464
3-[5-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714766
3-[5-[[3-(aminomethyl)but-3-enylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729891
3-[5-[[2-[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716281
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728972
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715256) is 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CC[C@H](CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MWPOSWJWHYSTET-HZBOCPGUSA-N. The full InChI is InChI=1S/C21H28N4O3/c22-16-4-2-13(9-16)7-8-23-11-14-1-3-15-12-25(21(28)17(15)10-14)18-5-6-19(26)24-20(18)27/h1,3,10,13,16,18,23H,2,4-9,11-12,22H2,(H,24,26,27)/t13-,16-,18?/m1/s1.
What are the key properties of 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).