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

C27H28N2O2 — CID 118468117

IUPAC2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(Cc3cc4c(cc3C)CN([C@H]3CCC[C@@H]3O)C4=O)cc2)ccn1
InChIInChI=1S/C27H28N2O2/c1-17-12-23-16-29(25-4-3-5-26(25)30)27(31)24(23)15-22(17)14-19-6-8-20(9-7-19)21-10-11-28-18(2)13-21/h6-13,15,25-26,30H,3-5,14,16H2,1-2H3/t25-,26-/m0/s1
InChIKeyRYDKIWGMAQTSMG-UIOOFZCWSA-N
MW412.53 g/mol
LogP4.83
Rot. Bonds4

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

2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118468117) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118468117
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc(Cc3cc4c(cc3C)CN([C@H]3CCC[C@@H]3O)C4=O)cc2)ccn1
InChIInChI=1S/C27H28N2O2/c1-17-12-23-16-29(25-4-3-5-26(25)30)27(31)24(23)15-22(17)14-19-6-8-20(9-7-19)21-10-11-28-18(2)13-21/h6-13,15,25-26,30H,3-5,14,16H2,1-2H3/t25-,26-/m0/s1
InChIKeyRYDKIWGMAQTSMG-UIOOFZCWSA-N
XLogP4.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 129212798
2-cyclopentyl-5-methyl-6-[[4-(6-methyl-1,2-dihydropyridazin-2-ium-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 144950855
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrido[3,2-h]quinazolin-4-one
CID 53259786
2-cyclopentyl-5-methyl-6-[[4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]methyl]-3H-isoindol-1-one
CID 144950833
4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
CID 118468190
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
CID 118468365
5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
CID 123573658

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one (CID 118468117) is 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2ccc(Cc3cc4c(cc3C)CN([C@H]3CCC[C@@H]3O)C4=O)cc2)ccn1.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RYDKIWGMAQTSMG-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17-12-23-16-29(25-4-3-5-26(25)30)27(31)24(23)15-22(17)14-19-6-8-20(9-7-19)21-10-11-28-18(2)13-21/h6-13,15,25-26,30H,3-5,14,16H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one?
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 412.53 g/mol, XLogP of 4.83, 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]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).