3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167741718

IUPAC3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCO[C@@H]1CN[C@H](CCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H28N4O4/c1-29-16-9-15(23-11-16)6-7-22-10-13-2-3-17-14(8-13)12-25(21(17)28)18-4-5-19(26)24-20(18)27/h2-3,8,15-16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27)/t15-,16+,18?/m1/s1
InChIKeyPPPOWRJBXKGXOU-LNKXUWQBSA-N
MW400.48 g/mol
LogP0.30
Rot. Bonds7

About 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167741718) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167741718
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCO[C@@H]1CN[C@H](CCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H28N4O4/c1-29-16-9-15(23-11-16)6-7-22-10-13-2-3-17-14(8-13)12-25(21(17)28)18-4-5-19(26)24-20(18)27/h2-3,8,15-16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27)/t15-,16+,18?/m1/s1
InChIKeyPPPOWRJBXKGXOU-LNKXUWQBSA-N
XLogP0.30
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718095
3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727412
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739730
3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721577
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
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-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167741718) is 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CO[C@@H]1CN[C@H](CCNCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPPOWRJBXKGXOU-LNKXUWQBSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-29-16-9-15(23-11-16)6-7-22-10-13-2-3-17-14(8-13)12-25(21(17)28)18-4-5-19(26)24-20(18)27/h2-3,8,15-16,18,22-23H,4-7,9-12H2,1H3,(H,24,26,27)/t15-,16+,18?/m1/s1.
What are the key properties of 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167741718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).