2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

C23H27NO3 — CID 118468393

IUPAC2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C23H27NO3/c1-14-15(2)20-13-24(21-5-4-6-22(21)25)23(26)19(20)12-17(14)11-16-7-9-18(27-3)10-8-16/h7-10,12,21-22,25H,4-6,11,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyQGFRXYUXNSWHDA-VXKWHMMOSA-N
MW365.47 g/mol
LogP3.77
Rot. Bonds4

About 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one

2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (PubChem CID 118468393) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
PubChem CID118468393
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C23H27NO3/c1-14-15(2)20-13-24(21-5-4-6-22(21)25)23(26)19(20)12-17(14)11-16-7-9-18(27-3)10-8-16/h7-10,12,21-22,25H,4-6,11,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyQGFRXYUXNSWHDA-VXKWHMMOSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one with MolForge

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Related Compounds

4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
CID 118468190
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one
CID 123245470
4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 123623677
6-[(1S,2S)-2-hydroxycyclohexyl]-3-[(3-methoxyphenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138668962
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 123872834
4,5-dimethyl-2-[(3R)-oxan-3-yl]-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 146614283

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one (CID 118468393) is 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is COc1ccc(Cc2cc3c(c(C)c2C)CN([C@H]2CCC[C@@H]2O)C3=O)cc1.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
The InChIKey is QGFRXYUXNSWHDA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27NO3/c1-14-15(2)20-13-24(21-5-4-6-22(21)25)23(26)19(20)12-17(14)11-16-7-9-18(27-3)10-8-16/h7-10,12,21-22,25H,4-6,11,13H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one?
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one has a molecular weight of 365.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one is sourced from PubChem (CID 118468393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).