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

C22H24N2O4 — CID 131992702

IUPAC4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2Cc3cccc(OC4CCCC[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-ZENAZSQFSA-N
MW380.44 g/mol
LogP2.62
Rot. Bonds5

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

4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide (PubChem CID 131992702) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
PubChem CID131992702
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2Cc3cccc(OC4CCCC[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-ZENAZSQFSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide (CID 131992702) is 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide is NC(=O)c1ccc(CN2Cc3cccc(OC4CCCC[C@@H]4O)c3C2=O)cc1.
What is the InChIKey of 4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
The InChIKey is RDAWCCARCFQRRC-ZENAZSQFSA-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-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide?
4-[[4-[(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-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide is sourced from PubChem (CID 131992702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).