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

C23H31N3O4 — CID 146300450

IUPAC3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)[C@@H]1[C@@H](C)CC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H31N3O4/c1-4-25(5-2)21-14(3)6-10-19(21)30-16-7-8-17-15(12-16)13-26(23(17)29)18-9-11-20(27)24-22(18)28/h7-8,12,14,18-19,21H,4-6,9-11,13H2,1-3H3,(H,24,27,28)/t14-,18?,19+,21+/m0/s1
InChIKeyPPMRQCAXEIHKFU-OKMSJQPXSA-N
MW413.52 g/mol
LogP2.34
Rot. Bonds6

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

3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146300450) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146300450
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCN(CC)[C@@H]1[C@@H](C)CC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H31N3O4/c1-4-25(5-2)21-14(3)6-10-19(21)30-16-7-8-17-15(12-16)13-26(23(17)29)18-9-11-20(27)24-22(18)28/h7-8,12,14,18-19,21H,4-6,9-11,13H2,1-3H3,(H,24,27,28)/t14-,18?,19+,21+/m0/s1
InChIKeyPPMRQCAXEIHKFU-OKMSJQPXSA-N
XLogP2.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296637
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196
(3S)-3-[6-[(3R,4S)-1-ethyl-4-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154093
3-[6-[(2S,3S)-1-ethyl-2-methylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166591945
3-[6-(2-hydroxycyclopentyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296642
[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]methylidene-ethyl-methylazanium
CID 170102081
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-[6-[(2R)-2-aminocyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153392031
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-[(3R,6S)-6-methyl-1-propan-2-ylpiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166154247

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146300450) is 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(CC)[C@@H]1[C@@H](C)CC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPMRQCAXEIHKFU-OKMSJQPXSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-25(5-2)21-14(3)6-10-19(21)30-16-7-8-17-15(12-16)13-26(23(17)29)18-9-11-20(27)24-22(18)28/h7-8,12,14,18-19,21H,4-6,9-11,13H2,1-3H3,(H,24,27,28)/t14-,18?,19+,21+/m0/s1.
What are the key properties of 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R,2R,3S)-2-(diethylamino)-3-methylcyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146300450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).