5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

C24H32N3O5+ — CID 163961237

IUPAC5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
SMILESCCN(CC1COC1)[C@H]1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O
InChIInChI=1S/C24H31N3O5/c1-2-26(11-15-13-31-14-15)19-4-3-5-21(19)32-17-6-7-18-16(10-17)12-27(24(18)30)20-8-9-22(28)25-23(20)29/h6-7,10,15,19-21H,2-5,8-9,11-14H2,1H3,(H,25,28,29)/p+1/t19-,20?,21+/m0/s1
InChIKeySHQJXFGHPZCOOT-SIGULFFNSA-O
MW442.54 g/mol
LogP0.64
Rot. Bonds7

About 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163961237) has the molecular formula C24H32N3O5+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
PubChem CID163961237
Molecular FormulaC24H32N3O5+
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
SMILESCCN(CC1COC1)[C@H]1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O
InChIInChI=1S/C24H31N3O5/c1-2-26(11-15-13-31-14-15)19-4-3-5-21(19)32-17-6-7-18-16(10-17)12-27(24(18)30)20-8-9-22(28)25-23(20)29/h6-7,10,15,19-21H,2-5,8-9,11-14H2,1H3,(H,25,28,29)/p+1/t19-,20?,21+/m0/s1
InChIKeySHQJXFGHPZCOOT-SIGULFFNSA-O
XLogP0.64
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163911655
5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163938201
5-[(1R,2R)-2-[ethyl-[(3-methoxycyclobutyl)methyl]amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160778539
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 163748885
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 163481351
3-[6-[4-(diethylamino)oxolan-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296637
5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158129562
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
3-[6-[2-(diethylamino)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,5-dione
CID 146296764
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one
CID 163841956
5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163416948
3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile
CID 147112732

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (CID 163961237) is 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is CCN(CC1COC1)[C@H]1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O.
What is the InChIKey of 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?
The InChIKey is SHQJXFGHPZCOOT-SIGULFFNSA-O. The full InChI is InChI=1S/C24H31N3O5/c1-2-26(11-15-13-31-14-15)19-4-3-5-21(19)32-17-6-7-18-16(10-17)12-27(24(18)30)20-8-9-22(28)25-23(20)29/h6-7,10,15,19-21H,2-5,8-9,11-14H2,1H3,(H,25,28,29)/p+1/t19-,20?,21+/m0/s1.
What are the key properties of 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?
5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 442.54 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-[ethyl(oxetan-3-ylmethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163961237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).