[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C24H30N2O3 — CID 58245989

IUPAC[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(NC4CCCCC4)c3C2)c(O)cc1O
InChIInChI=1S/C24H30N2O3/c1-15(2)18-11-19(23(28)12-22(18)27)24(29)26-13-16-7-6-10-21(20(16)14-26)25-17-8-4-3-5-9-17/h6-7,10-12,15,17,25,27-28H,3-5,8-9,13-14H2,1-2H3
InChIKeyOAGXVAPPLBGOLH-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.12
Rot. Bonds4

About [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 58245989) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID58245989
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(NC4CCCCC4)c3C2)c(O)cc1O
InChIInChI=1S/C24H30N2O3/c1-15(2)18-11-19(23(28)12-22(18)27)24(29)26-13-16-7-6-10-21(20(16)14-26)25-17-8-4-3-5-9-17/h6-7,10-12,15,17,25,27-28H,3-5,8-9,13-14H2,1-2H3
InChIKeyOAGXVAPPLBGOLH-UHFFFAOYSA-N
XLogP5.12
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143655276
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
N-[4-(1,3-dihydroisoindole-2-carbonyl)-5-hydroxy-2-propan-2-ylphenyl]formamide
CID 156596198
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
CID 162652149
(2S)-2-cyclopentyl-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-2-phenylacetic acid
CID 121482095
1,3-dihydroisoindol-2-yl-[2-hydroxy-4-(methoxymethyl)-5-propan-2-ylphenyl]methanone
CID 135223403
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
N-[2-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 48692221

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 58245989) is [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3cccc(NC4CCCCC4)c3C2)c(O)cc1O.
What is the InChIKey of [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is OAGXVAPPLBGOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15(2)18-11-19(23(28)12-22(18)27)24(29)26-13-16-7-6-10-21(20(16)14-26)25-17-8-4-3-5-9-17/h6-7,10-12,15,17,25,27-28H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 394.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 58245989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).