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

C24H33N3O4 — CID 146300261

IUPAC3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)CN[C@@H]1CCCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O4/c1-15(2)13-25-19-6-4-3-5-7-21(19)31-17-8-9-18-16(12-17)14-27(24(18)30)20-10-11-22(28)26-23(20)29/h8-9,12,15,19-21,25H,3-7,10-11,13-14H2,1-2H3,(H,26,28,29)/t19-,20?,21+/m1/s1
InChIKeyZLUTTYNUSPDWBW-TYVLQRECSA-N
MW427.55 g/mol
LogP2.77
Rot. Bonds6

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

3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300261) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146300261
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)CN[C@@H]1CCCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O4/c1-15(2)13-25-19-6-4-3-5-7-21(19)31-17-8-9-18-16(12-17)14-27(24(18)30)20-10-11-22(28)26-23(20)29/h8-9,12,15,19-21,25H,3-7,10-11,13-14H2,1-2H3,(H,26,28,29)/t19-,20?,21+/m1/s1
InChIKeyZLUTTYNUSPDWBW-TYVLQRECSA-N
XLogP2.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
CID 162062855
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 158947814
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-[(3-methyloxetan-3-yl)methylamino]cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300461
3-[6-[(1S,2R)-2-(oxan-4-ylmethylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296771
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-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300403
3-[6-[(1S,2S)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300168
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)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300261) is 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)CN[C@@H]1CCCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZLUTTYNUSPDWBW-TYVLQRECSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-15(2)13-25-19-6-4-3-5-7-21(19)31-17-8-9-18-16(12-17)14-27(24(18)30)20-10-11-22(28)26-23(20)29/h8-9,12,15,19-21,25H,3-7,10-11,13-14H2,1-2H3,(H,26,28,29)/t19-,20?,21+/m1/s1.
What are the key properties of 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).