6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

C23H36N2O2 — CID 118186668

IUPAC6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1)C(C)C
InChIInChI=1S/C23H36N2O2/c1-5-22(15(2)3)24-16(4)18-8-6-17(7-9-18)13-25-14-19-10-11-20(26)12-21(19)23(25)27/h10-12,15-18,22,24,26H,5-9,13-14H2,1-4H3/t16?,17?,18?,22-/m1/s1
InChIKeyFHUQBFBAAMLWEY-HEGUNSDMSA-N
MW372.55 g/mol
LogP4.57
Rot. Bonds7

About 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one

6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 118186668) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID118186668
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESCC[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1)C(C)C
InChIInChI=1S/C23H36N2O2/c1-5-22(15(2)3)24-16(4)18-8-6-17(7-9-18)13-25-14-19-10-11-20(26)12-21(19)23(25)27/h10-12,15-18,22,24,26H,5-9,13-14H2,1-4H3/t16?,17?,18?,22-/m1/s1
InChIKeyFHUQBFBAAMLWEY-HEGUNSDMSA-N
XLogP4.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

6-hydroxy-2-[(4-propan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 129014130
2-[[4-[cyclohexyl(hydroxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186525
2-[[4-[(3-fluoro-5-hydroxyphenoxy)methyl]cyclohexyl]methyl]-6-hydroxy-3H-isoindol-1-one
CID 118186551
methyl (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoate
CID 118186535
2-(cyclopropylmethyl)-6-ethenyl-3H-isoindol-1-one
CID 172876193
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
7-fluoro-6-hydroxy-2-[(4-pentan-2-ylcyclohexyl)methyl]-3H-isoindol-1-one
CID 144870097
2-(cyclopropylmethyl)-5-methyl-3H-isoindol-1-one;ethene
CID 144549653
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
2-[[4-(1-aminoethyl)cyclohexyl]methyl]-5-chloro-7-fluoro-6-hydroxy-3H-isoindol-1-one;hydrochloride
CID 118160960
7-fluoro-2-[[4-[1-(3-hydroxyphenoxy)ethyl]cyclohexyl]methyl]-6-phenylmethoxy-3H-isoindol-1-one
CID 118161040
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349008

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one (CID 118186668) is 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is CC[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)cc3C2=O)CC1)C(C)C.
What is the InChIKey of 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is FHUQBFBAAMLWEY-HEGUNSDMSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-5-22(15(2)3)24-16(4)18-8-6-17(7-9-18)13-25-14-19-10-11-20(26)12-21(19)23(25)27/h10-12,15-18,22,24,26H,5-9,13-14H2,1-4H3/t16?,17?,18?,22-/m1/s1.
What are the key properties of 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one?
6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 372.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[[4-[1-[[(3R)-2-methylpentan-3-yl]amino]ethyl]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118186668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).