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

C21H28N4O4 — CID 167739168

IUPAC3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1
InChIInChI=1S/C21H28N4O4/c1-29-13-21(6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,17,22-23H,4-9,11-13H2,1H3,(H,24,26,27)
InChIKeyWHYKYHOPVTZIEJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.31
Rot. Bonds6

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

3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739168) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739168
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1
InChIInChI=1S/C21H28N4O4/c1-29-13-21(6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,17,22-23H,4-9,11-13H2,1H3,(H,24,26,27)
InChIKeyWHYKYHOPVTZIEJ-UHFFFAOYSA-N
XLogP0.31
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714397
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[6-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726404
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735807
3-[3-oxo-5-[[(1-pyrrolidin-2-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741856
3-[6-[[[3-(fluoromethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721920
3-[3-oxo-5-[[(1-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737410
3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717311
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739168) is 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1.
What is the InChIKey of 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WHYKYHOPVTZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-29-13-21(6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,17,22-23H,4-9,11-13H2,1H3,(H,24,26,27).
What are the key properties of 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).