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

C25H27N3O3 — CID 90166943

IUPAC7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCCC[C@@H]5O)c4C3=O)cc2)n1
InChIInChI=1S/C25H27N3O3/c1-17-13-14-28(26-17)20-11-9-18(10-12-20)15-27-16-19-5-4-8-23(24(19)25(27)30)31-22-7-3-2-6-21(22)29/h4-5,8-14,21-22,29H,2-3,6-7,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyOTSQLJSPXIJFLA-VXKWHMMOSA-N
MW417.51 g/mol
LogP4.02
Rot. Bonds5

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

7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90166943) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID90166943
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCCC[C@@H]5O)c4C3=O)cc2)n1
InChIInChI=1S/C25H27N3O3/c1-17-13-14-28(26-17)20-11-9-18(10-12-20)15-27-16-19-5-4-8-23(24(19)25(27)30)31-22-7-3-2-6-21(22)29/h4-5,8-14,21-22,29H,2-3,6-7,15-16H2,1H3/t21-,22-/m0/s1
InChIKeyOTSQLJSPXIJFLA-VXKWHMMOSA-N
XLogP4.02
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.02
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-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one (CID 90166943) is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one is Cc1ccn(-c2ccc(CN3Cc4cccc(O[C@H]5CCCC[C@@H]5O)c4C3=O)cc2)n1.
What is the InChIKey of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is OTSQLJSPXIJFLA-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-13-14-28(26-17)20-11-9-18(10-12-20)15-27-16-19-5-4-8-23(24(19)25(27)30)31-22-7-3-2-6-21(22)29/h4-5,8-14,21-22,29H,2-3,6-7,15-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one?
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 417.51 g/mol, XLogP of 4.02, 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-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90166943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).