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

C27H37N3O3 — CID 170209024

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC(C)C4CCCO4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H37N3O3/c1-17-9-12-24(26(31)28-17)30-16-21-15-19(10-11-22(21)27(30)32)14-20-6-3-4-7-23(20)29-18(2)25-8-5-13-33-25/h10-11,15,18,20,23-25,29H,1,3-9,12-14,16H2,2H3,(H,28,31)/t18?,20-,23+,24?,25?/m1/s1
InChIKeyLYQZTLSUEZECOD-UNMYMVBSSA-N
MW451.61 g/mol
LogP3.69
Rot. Bonds6

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 170209024) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID170209024
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC(C)C4CCCO4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H37N3O3/c1-17-9-12-24(26(31)28-17)30-16-21-15-19(10-11-22(21)27(30)32)14-20-6-3-4-7-23(20)29-18(2)25-8-5-13-33-25/h10-11,15,18,20,23-25,29H,1,3-9,12-14,16H2,2H3,(H,28,31)/t18?,20-,23+,24?,25?/m1/s1
InChIKeyLYQZTLSUEZECOD-UNMYMVBSSA-N
XLogP3.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
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-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
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
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067718
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-(4,4-dimethylpentan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068145
3-[6-[[(1R,2S)-2-[[(1S)-1-cyclopropylpropyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169191039
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209223
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-[[(3S)-2,2-dimethyloxolan-3-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190883

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one (CID 170209024) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC(C)C4CCCO4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is LYQZTLSUEZECOD-UNMYMVBSSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-17-9-12-24(26(31)28-17)30-16-21-15-19(10-11-22(21)27(30)32)14-20-6-3-4-7-23(20)29-18(2)25-8-5-13-33-25/h10-11,15,18,20,23-25,29H,1,3-9,12-14,16H2,2H3,(H,28,31)/t18?,20-,23+,24?,25?/m1/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 451.61 g/mol, XLogP of 3.69, 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-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170209024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).