7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one

C25H25N3O3 — CID 90167308

IUPAC7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(-c2ccnnc2)cc1
InChIInChI=1S/C25H25N3O3/c29-21-5-1-2-6-22(21)31-23-7-3-4-20-16-28(25(30)24(20)23)15-17-8-10-18(11-9-17)19-12-13-26-27-14-19/h3-4,7-14,21-22,29H,1-2,5-6,15-16H2/t21-,22-/m0/s1
InChIKeyHETRNESAUBTIBF-VXKWHMMOSA-N
MW415.49 g/mol
LogP3.98
Rot. Bonds5

About 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one

7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 90167308) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID90167308
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(-c2ccnnc2)cc1
InChIInChI=1S/C25H25N3O3/c29-21-5-1-2-6-22(21)31-23-7-3-4-20-16-28(25(30)24(20)23)15-17-8-10-18(11-9-17)19-12-13-26-27-14-19/h3-4,7-14,21-22,29H,1-2,5-6,15-16H2/t21-,22-/m0/s1
InChIKeyHETRNESAUBTIBF-VXKWHMMOSA-N
XLogP3.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.98
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-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one (CID 90167308) is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one is O=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(-c2ccnnc2)cc1.
What is the InChIKey of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is HETRNESAUBTIBF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-21-5-1-2-6-22(21)31-23-7-3-4-20-16-28(25(30)24(20)23)15-17-8-10-18(11-9-17)19-12-13-26-27-14-19/h3-4,7-14,21-22,29H,1-2,5-6,15-16H2/t21-,22-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one?
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 415.49 g/mol, XLogP of 3.98, 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-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).