[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane

C26H37N3O3 — CID 162193579

IUPAC[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
SMILESC.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCNCC4)c3C2)ccc1O
InChIInChI=1S/C25H33N3O3.CH4/c1-25(2,10-9-18-7-8-22(29)23(15-18)31-3)28-16-19-5-4-6-20(21(19)17-28)24(30)27-13-11-26-12-14-27;/h4-8,15,26,29H,9-14,16-17H2,1-3H3;1H4
InChIKeyZQQJOIORQBRHMR-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.81
Rot. Bonds6

About [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane

[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane (PubChem CID 162193579) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane.

Molecular Properties

Compound Name[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
PubChem CID162193579
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
SMILESC.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCNCC4)c3C2)ccc1O
InChIInChI=1S/C25H33N3O3.CH4/c1-25(2,10-9-18-7-8-22(29)23(15-18)31-3)28-16-19-5-4-6-20(21(19)17-28)24(30)27-13-11-26-12-14-27;/h4-8,15,26,29H,9-14,16-17H2,1-3H3;1H4
InChIKeyZQQJOIORQBRHMR-UHFFFAOYSA-N
XLogP3.81
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane?
The IUPAC name of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane (CID 162193579) is [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane.
What is the SMILES notation for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane?
The canonical SMILES for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane is C.COc1cc(CCC(C)(C)N2Cc3cccc(C(=O)N4CCNCC4)c3C2)ccc1O.
What is the InChIKey of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane?
The InChIKey is ZQQJOIORQBRHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.CH4/c1-25(2,10-9-18-7-8-22(29)23(15-18)31-3)28-16-19-5-4-6-20(21(19)17-28)24(30)27-13-11-26-12-14-27;/h4-8,15,26,29H,9-14,16-17H2,1-3H3;1H4.
What are the key properties of [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane?
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane has a molecular weight of 439.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane is sourced from PubChem (CID 162193579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).