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

C29H33N3O4 — CID 170218510

IUPAC5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(O)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H33N3O4/c1-18-9-12-26(28(34)30-18)32-17-20-14-23(10-11-24(20)29(32)35)36-27-8-3-2-7-25(27)31-15-21(16-31)19-5-4-6-22(33)13-19/h4-6,10-11,13-14,21,25-27,33H,1-3,7-9,12,15-17H2,(H,30,34)/t25-,26?,27-/m0/s1
InChIKeyOEZXVJMAVDHYJA-LLOGBAKRSA-N
MW487.60 g/mol
LogP3.93
Rot. Bonds5

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

5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170218510) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170218510
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(O)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H33N3O4/c1-18-9-12-26(28(34)30-18)32-17-20-14-23(10-11-24(20)29(32)35)36-27-8-3-2-7-25(27)31-15-21(16-31)19-5-4-6-22(33)13-19/h4-6,10-11,13-14,21,25-27,33H,1-3,7-9,12,15-17H2,(H,30,34)/t25-,26?,27-/m0/s1
InChIKeyOEZXVJMAVDHYJA-LLOGBAKRSA-N
XLogP3.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-piperidin-1-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 158412061
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(2-morpholin-4-ylcyclohexyl)oxy-3H-isoindol-1-one
CID 157402429
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
3-[6-[2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469081
5-[(1R,2S)-2-(3-ethoxyazetidin-1-yl)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 147281041
5-[2-(3-hydroxy-3-methylazetidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158363388
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(1,5-oxazocan-5-yl)cyclopentyl]oxy-3H-isoindol-1-one
CID 161477413
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-thiomorpholin-4-ylcyclopentyl]oxy-3H-isoindol-1-one
CID 160830895
3-[3-oxo-6-[(1R,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469678
5-[(1R,2R)-2-[3-(2-chlorophenoxy)azetidin-1-yl]cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160974753
5-[2-(4,4-difluoropiperidin-1-yl)cyclopentyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158244255

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170218510) is 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(O)c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is OEZXVJMAVDHYJA-LLOGBAKRSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-18-9-12-26(28(34)30-18)32-17-20-14-23(10-11-24(20)29(32)35)36-27-8-3-2-7-25(27)31-15-21(16-31)19-5-4-6-22(33)13-19/h4-6,10-11,13-14,21,25-27,33H,1-3,7-9,12,15-17H2,(H,30,34)/t25-,26?,27-/m0/s1.
What are the key properties of 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 487.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-[3-(3-hydroxyphenyl)azetidin-1-yl]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170218510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).