2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one

C23H31N3O3 — CID 158947814

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4NCC(C)C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H31N3O3/c1-14(2)12-24-19-5-4-6-21(19)29-17-8-9-18-16(11-17)13-26(23(18)28)20-10-7-15(3)25-22(20)27/h8-9,11,14,19-21,24H,3-7,10,12-13H2,1-2H3,(H,25,27)/t19-,20?,21+/m0/s1
InChIKeyJLASAXNQNKFDHF-SIGULFFNSA-N
MW397.52 g/mol
LogP2.98
Rot. Bonds6

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one (PubChem CID 158947814) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
PubChem CID158947814
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4NCC(C)C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H31N3O3/c1-14(2)12-24-19-5-4-6-21(19)29-17-8-9-18-16(11-17)13-26(23(18)28)20-10-7-15(3)25-22(20)27/h8-9,11,14,19-21,24H,3-7,10,12-13H2,1-2H3,(H,25,27)/t19-,20?,21+/m0/s1
InChIKeyJLASAXNQNKFDHF-SIGULFFNSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234827
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 162234825
5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 162225975
5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159062333
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
5-[2-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methylamino]cycloheptyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161146446
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
5-[(1R,2S)-2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158129562

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one (CID 158947814) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4NCC(C)C)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one?
The InChIKey is JLASAXNQNKFDHF-SIGULFFNSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14(2)12-24-19-5-4-6-21(19)29-17-8-9-18-16(11-17)13-26(23(18)28)20-10-7-15(3)25-22(20)27/h8-9,11,14,19-21,24H,3-7,10,12-13H2,1-2H3,(H,25,27)/t19-,20?,21+/m0/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 158947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).