4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O5 — CID 167737336

IUPAC4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)COCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CN1
InChIInChI=1S/C21H26N4O5/c1-21(2)11-30-10-13(9-23-21)22-8-12-4-3-5-14-17(12)20(29)25(19(14)28)15-6-7-16(26)24-18(15)27/h3-5,13,15,22-23H,6-11H2,1-2H3,(H,24,26,27)
InChIKeyDIWCHISPBFBEMN-UHFFFAOYSA-N
MW414.46 g/mol
LogP-0.06
Rot. Bonds4

About 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167737336) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167737336
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(C)COCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CN1
InChIInChI=1S/C21H26N4O5/c1-21(2)11-30-10-13(9-23-21)22-8-12-4-3-5-14-17(12)20(29)25(19(14)28)15-6-7-16(26)24-18(15)27/h3-5,13,15,22-23H,6-11H2,1-2H3,(H,24,26,27)
InChIKeyDIWCHISPBFBEMN-UHFFFAOYSA-N
XLogP-0.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,2-dimethylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733732
4-[(5-azaspiro[3.4]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728604
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718189
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione
CID 167720681
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167737336) is 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)COCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CN1.
What is the InChIKey of 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DIWCHISPBFBEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(2)11-30-10-13(9-23-21)22-8-12-4-3-5-14-17(12)20(29)25(19(14)28)15-6-7-16(26)24-18(15)27/h3-5,13,15,22-23H,6-11H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167737336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).