3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H33N3O5 — CID 146300461

IUPAC3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CN[C@@H]2CCCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)COC1
InChIInChI=1S/C25H33N3O5/c1-25(14-32-15-25)13-26-19-5-3-2-4-6-21(19)33-17-7-8-18-16(11-17)12-28(24(18)31)20-9-10-22(29)27-23(20)30/h7-8,11,19-21,26H,2-6,9-10,12-15H2,1H3,(H,27,29,30)/t19-,20?,21+/m1/s1
InChIKeyVSTDPRXFUDXZCT-TYVLQRECSA-N
MW455.56 g/mol
LogP2.15
Rot. Bonds6

About 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300461) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146300461
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CN[C@@H]2CCCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)COC1
InChIInChI=1S/C25H33N3O5/c1-25(14-32-15-25)13-26-19-5-3-2-4-6-21(19)33-17-7-8-18-16(11-17)12-28(24(18)31)20-9-10-22(29)27-23(20)30/h7-8,11,19-21,26H,2-6,9-10,12-15H2,1H3,(H,27,29,30)/t19-,20?,21+/m1/s1
InChIKeyVSTDPRXFUDXZCT-TYVLQRECSA-N
XLogP2.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(1R,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300460
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
3-[6-[(1S,2R)-2-(oxan-4-ylmethylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296771
3-[6-[2-[(4-methoxyoxan-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296765
3-[3-oxo-6-[(1S,2S)-2-[[1-(trifluoromethyl)cyclopropyl]methylamino]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300305
3-[6-[(1S,2R)-2-[(3-fluoro-3-methylcyclobutyl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160752526
3-[3-oxo-6-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151773448
3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300323
3-[[[(1S,2R)-2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]amino]methyl]-1-methylcyclobutane-1-carbonitrile
CID 175874215
3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
3-[6-[(1R,2S)-2-[(6-methyl-2-pyridinyl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151329402

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300461) is 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CN[C@@H]2CCCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)COC1.
What is the InChIKey of 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VSTDPRXFUDXZCT-TYVLQRECSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(14-32-15-25)13-26-19-5-3-2-4-6-21(19)33-17-7-8-18-16(11-17)12-28(24(18)31)20-9-10-22(29)27-23(20)30/h7-8,11,19-21,26H,2-6,9-10,12-15H2,1H3,(H,27,29,30)/t19-,20?,21+/m1/s1.
What are the key properties of 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.56 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2R)-2-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).