4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide

C22H24N2O4 — CID 90167158

IUPAC4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2Cc3cccc(O[C@H]4CCCC[C@@H]4O)c3C2=O)cc1
InChIInChI=1S/C22H24N2O4/c23-21(26)15-10-8-14(9-11-15)12-24-13-16-4-3-7-19(20(16)22(24)27)28-18-6-2-1-5-17(18)25/h3-4,7-11,17-18,25H,1-2,5-6,12-13H2,(H2,23,26)/t17-,18-/m0/s1
InChIKeyRDAWCCARCFQRRC-ROUUACIJSA-N
MW380.44 g/mol
LogP2.62
Rot. Bonds5

About 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide

4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide (PubChem CID 90167158) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
PubChem CID90167158
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2Cc3cccc(O[C@H]4CCCC[C@@H]4O)c3C2=O)cc1
InChIInChI=1S/C22H24N2O4/c23-21(26)15-10-8-14(9-11-15)12-24-13-16-4-3-7-19(20(16)22(24)27)28-18-6-2-1-5-17(18)25/h3-4,7-11,17-18,25H,1-2,5-6,12-13H2,(H2,23,26)/t17-,18-/m0/s1
InChIKeyRDAWCCARCFQRRC-ROUUACIJSA-N
XLogP2.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 131992702
2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 118376998
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456
2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
CID 118377243
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167273
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271
4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167316
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377214

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide (CID 90167158) is 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide is NC(=O)c1ccc(CN2Cc3cccc(O[C@H]4CCCC[C@@H]4O)c3C2=O)cc1.
What is the InChIKey of 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The InChIKey is RDAWCCARCFQRRC-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O4/c23-21(26)15-10-8-14(9-11-15)12-24-13-16-4-3-7-19(20(16)22(24)27)28-18-6-2-1-5-17(18)25/h3-4,7-11,17-18,25H,1-2,5-6,12-13H2,(H2,23,26)/t17-,18-/m0/s1.
What are the key properties of 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide is sourced from PubChem (CID 90167158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).