2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal

C32H44N2O4 — CID 161401027

IUPAC2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal
SMILESCC(C)C[C@@H](CC=O)CN1Cc2ccccc2C1=O.CC(C)C[C@@H](CCO)CN1Cc2ccccc2C1=O
InChIInChI=1S/C16H23NO2.C16H21NO2/c2*1-12(2)9-13(7-8-18)10-17-11-14-5-3-4-6-15(14)16(17)19/h3-6,12-13,18H,7-11H2,1-2H3;3-6,8,12-13H,7,9-11H2,1-2H3/t2*13-/m11/s1
InChIKeyVUFVHTCAOGVURN-DKAPBGRZSA-N
MW520.71 g/mol
LogP5.58
Rot. Bonds12

About 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal

2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal (PubChem CID 161401027) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal.

Molecular Properties

Compound Name2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal
PubChem CID161401027
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal
SMILESCC(C)C[C@@H](CC=O)CN1Cc2ccccc2C1=O.CC(C)C[C@@H](CCO)CN1Cc2ccccc2C1=O
InChIInChI=1S/C16H23NO2.C16H21NO2/c2*1-12(2)9-13(7-8-18)10-17-11-14-5-3-4-6-15(14)16(17)19/h3-6,12-13,18H,7-11H2,1-2H3;3-6,8,12-13H,7,9-11H2,1-2H3/t2*13-/m11/s1
InChIKeyVUFVHTCAOGVURN-DKAPBGRZSA-N
XLogP5.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal with MolForge

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Related Compounds

5-methyl-3-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]hexanoic acid
CID 83091003
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanal
CID 173253083
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-3H-isoindol-1-one
CID 164583049
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694664
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
2-[(E)-2-ethenylbut-2-enyl]-3H-isoindol-1-one
CID 142925288
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal?
The IUPAC name of 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal (CID 161401027) is 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal.
What is the SMILES notation for 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal?
The canonical SMILES for 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal is CC(C)C[C@@H](CC=O)CN1Cc2ccccc2C1=O.CC(C)C[C@@H](CCO)CN1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal?
The InChIKey is VUFVHTCAOGVURN-DKAPBGRZSA-N. The full InChI is InChI=1S/C16H23NO2.C16H21NO2/c2*1-12(2)9-13(7-8-18)10-17-11-14-5-3-4-6-15(14)16(17)19/h3-6,12-13,18H,7-11H2,1-2H3;3-6,8,12-13H,7,9-11H2,1-2H3/t2*13-/m11/s1.
What are the key properties of 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal?
2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal has a molecular weight of 520.71 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2-hydroxyethyl)-4-methylpentyl]-3H-isoindol-1-one;(3S)-5-methyl-3-[(3-oxo-1H-isoindol-2-yl)methyl]hexanal is sourced from PubChem (CID 161401027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).