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

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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).