2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one

C24H31N3O3 — CID 170208851

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4COC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N3O3/c1-15-6-9-22(23(28)25-15)27-12-18-11-16(7-8-20(18)24(27)29)10-17-4-2-3-5-21(17)26-19-13-30-14-19/h7-8,11,17,19,21-22,26H,1-6,9-10,12-14H2,(H,25,28)/t17-,21+,22?/m1/s1
InChIKeyWCNLQTWCSYCAJH-HWWMDGIVSA-N
MW409.53 g/mol
LogP2.52
Rot. Bonds5

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 170208851) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID170208851
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4COC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C24H31N3O3/c1-15-6-9-22(23(28)25-15)27-12-18-11-16(7-8-20(18)24(27)29)10-17-4-2-3-5-21(17)26-19-13-30-14-19/h7-8,11,17,19,21-22,26H,1-6,9-10,12-14H2,(H,25,28)/t17-,21+,22?/m1/s1
InChIKeyWCNLQTWCSYCAJH-HWWMDGIVSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(7-oxaspiro[3.5]nonan-2-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208918
5-[[(1R,2S)-2-[[(1S,3S)-3-methylcyclohexyl]amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209003
3-[6-[[(1R,2S)-2-[[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190895
3-[3-oxo-6-[[(1R,2S)-2-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
3-[6-[[(1R)-2-(8-oxabicyclo[3.2.1]octan-3-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190985
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
3-[6-[[(1R,2S)-2-(3-oxabicyclo[4.2.1]nonan-8-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227172
3-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one (CID 170208851) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4COC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is WCNLQTWCSYCAJH-HWWMDGIVSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15-6-9-22(23(28)25-15)27-12-18-11-16(7-8-20(18)24(27)29)10-17-4-2-3-5-21(17)26-19-13-30-14-19/h7-8,11,17,19,21-22,26H,1-6,9-10,12-14H2,(H,25,28)/t17-,21+,22?/m1/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 409.53 g/mol, XLogP of 2.52, 5 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-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170208851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).