1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol

C25H28N2O3 — CID 118633335

IUPAC1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol
SMILESOC(CC1c2ccccc2-c2cncn21)C1(O)CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3/c28-24(14-22-20-8-4-5-9-21(20)23-15-26-17-27(22)23)25(29)12-10-19(11-13-25)30-16-18-6-2-1-3-7-18/h1-9,15,17,19,22,24,28-29H,10-14,16H2
InChIKeyZNTRCYGCXCXWFL-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.09
Rot. Bonds6

About 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol

1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol (PubChem CID 118633335) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol
PubChem CID118633335
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol
SMILESOC(CC1c2ccccc2-c2cncn21)C1(O)CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3/c28-24(14-22-20-8-4-5-9-21(20)23-15-26-17-27(22)23)25(29)12-10-19(11-13-25)30-16-18-6-2-1-3-7-18/h1-9,15,17,19,22,24,28-29H,10-14,16H2
InChIKeyZNTRCYGCXCXWFL-UHFFFAOYSA-N
XLogP4.09
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol?
The IUPAC name of 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol (CID 118633335) is 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol is OC(CC1c2ccccc2-c2cncn21)C1(O)CCC(OCc2ccccc2)CC1.
What is the InChIKey of 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol?
The InChIKey is ZNTRCYGCXCXWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-24(14-22-20-8-4-5-9-21(20)23-15-26-17-27(22)23)25(29)12-10-19(11-13-25)30-16-18-6-2-1-3-7-18/h1-9,15,17,19,22,24,28-29H,10-14,16H2.
What are the key properties of 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol?
1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol has a molecular weight of 404.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 118633335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).