7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one

C24H25N3O3 — CID 90167271

IUPAC7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCC[C@@H]5O)c4C3=O)cc2)n1
InChIInChI=1S/C24H25N3O3/c1-16-12-13-27(25-16)19-10-8-17(9-11-19)14-26-15-18-4-2-7-22(23(18)24(26)29)30-21-6-3-5-20(21)28/h2,4,7-13,20-21,28H,3,5-6,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyRIMIOMPEFNDTFJ-SFTDATJTSA-N
MW403.48 g/mol
LogP3.63
Rot. Bonds5

About 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one

7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90167271) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID90167271
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCC[C@@H]5O)c4C3=O)cc2)n1
InChIInChI=1S/C24H25N3O3/c1-16-12-13-27(25-16)19-10-8-17(9-11-19)14-26-15-18-4-2-7-22(23(18)24(26)29)30-21-6-3-5-20(21)28/h2,4,7-13,20-21,28H,3,5-6,14-15H2,1H3/t20-,21-/m0/s1
InChIKeyRIMIOMPEFNDTFJ-SFTDATJTSA-N
XLogP3.63
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one (CID 90167271) is 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one is Cc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCC[C@@H]5O)c4C3=O)cc2)n1.
What is the InChIKey of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RIMIOMPEFNDTFJ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-12-13-27(25-16)19-10-8-17(9-11-19)14-26-15-18-4-2-7-22(23(18)24(26)29)30-21-6-3-5-20(21)28/h2,4,7-13,20-21,28H,3,5-6,14-15H2,1H3/t20-,21-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).