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

C22H29N3O4 — CID 162225975

IUPAC5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4NCCO)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H29N3O4/c1-14-6-9-19(21(27)24-14)25-13-15-12-16(7-8-17(15)22(25)28)29-20-5-3-2-4-18(20)23-10-11-26/h7-8,12,18-20,23,26H,1-6,9-11,13H2,(H,24,27)/t18-,19?,20+/m1/s1
InChIKeyZUTPQKSTJSTMLL-ITIDOPETSA-N
MW399.49 g/mol
LogP1.71
Rot. Bonds6

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

5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 162225975) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID162225975
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4NCCO)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H29N3O4/c1-14-6-9-19(21(27)24-14)25-13-15-12-16(7-8-17(15)22(25)28)29-20-5-3-2-4-18(20)23-10-11-26/h7-8,12,18-20,23,26H,1-6,9-11,13H2,(H,24,27)/t18-,19?,20+/m1/s1
InChIKeyZUTPQKSTJSTMLL-ITIDOPETSA-N
XLogP1.71
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3H-isoindol-1-one
CID 162062855
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(2-methylpropylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 158947814
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
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
5-[(1R,2R)-2-[(4-methoxycyclohexyl)methylamino]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159062333
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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 162225975) is 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4NCCO)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is ZUTPQKSTJSTMLL-ITIDOPETSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-6-9-19(21(27)24-14)25-13-15-12-16(7-8-17(15)22(25)28)29-20-5-3-2-4-18(20)23-10-11-26/h7-8,12,18-20,23,26H,1-6,9-11,13H2,(H,24,27)/t18-,19?,20+/m1/s1.
What are the key properties of 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 399.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162225975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).