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

C21H28N4O4 — CID 167742006

IUPAC3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC[C@H]1C[C@@H](CN)N(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O4/c1-29-12-14-6-16(8-22)24(10-14)9-13-2-3-15-11-25(21(28)17(15)7-13)18-4-5-19(26)23-20(18)27/h2-3,7,14,16,18H,4-6,8-12,22H2,1H3,(H,23,26,27)/t14-,16-,18?/m0/s1
InChIKeyBSBXXLPQTMOJJJ-CCLCZBONSA-N
MW400.48 g/mol
LogP0.24
Rot. Bonds6

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

3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742006) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742006
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC[C@H]1C[C@@H](CN)N(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O4/c1-29-12-14-6-16(8-22)24(10-14)9-13-2-3-15-11-25(21(28)17(15)7-13)18-4-5-19(26)23-20(18)27/h2-3,7,14,16,18H,4-6,8-12,22H2,1H3,(H,23,26,27)/t14-,16-,18?/m0/s1
InChIKeyBSBXXLPQTMOJJJ-CCLCZBONSA-N
XLogP0.24
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722536
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[(2S,3S)-3-amino-2-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735833
3-[5-[[6-(aminomethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721336
3-[5-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719629
5-[[(2S,4R)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731367
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-[[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737382
3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742006) is 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC[C@H]1C[C@@H](CN)N(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BSBXXLPQTMOJJJ-CCLCZBONSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-29-12-14-6-16(8-22)24(10-14)9-13-2-3-15-11-25(21(28)17(15)7-13)18-4-5-19(26)23-20(18)27/h2-3,7,14,16,18H,4-6,8-12,22H2,1H3,(H,23,26,27)/t14-,16-,18?/m0/s1.
What are the key properties of 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S,4S)-2-(aminomethyl)-4-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).