1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate

C44H50N4O3 — CID 157186673

IUPAC1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CC1c2ccccc2-c2cncn21)C1CCCCC1.OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C26H28N2O2.C18H22N2O/c29-26(15-19-9-3-1-4-10-19)30-25(20-11-5-2-6-12-20)16-23-21-13-7-8-14-22(21)24-17-27-18-28(23)24;21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h1,3-4,7-10,13-14,17-18,20,23,25H,2,5-6,11-12,15-16H2;4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
InChIKeyAPEYQGCTIGIAQK-UHFFFAOYSA-N
MW682.91 g/mol
LogP9.36
Rot. Bonds9

About 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate

1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate (PubChem CID 157186673) has the molecular formula C44H50N4O3 and a molecular weight of 682.91 g/mol. Its IUPAC name is 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate.

Molecular Properties

Compound Name1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate
PubChem CID157186673
Molecular FormulaC44H50N4O3
Molecular Weight682.91 g/mol
Exact Mass682.39
IUPAC Name1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(CC1c2ccccc2-c2cncn21)C1CCCCC1.OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIInChI=1S/C26H28N2O2.C18H22N2O/c29-26(15-19-9-3-1-4-10-19)30-25(20-11-5-2-6-12-20)16-23-21-13-7-8-14-22(21)24-17-27-18-28(23)24;21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h1,3-4,7-10,13-14,17-18,20,23,25H,2,5-6,11-12,15-16H2;4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
InChIKeyAPEYQGCTIGIAQK-UHFFFAOYSA-N
XLogP9.36
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate?
The IUPAC name of 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate (CID 157186673) is 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate.
What is the SMILES notation for 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate?
The canonical SMILES for 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate is O=C(Cc1ccccc1)OC(CC1c2ccccc2-c2cncn21)C1CCCCC1.OC(CC1c2ccccc2-c2cncn21)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate?
The InChIKey is APEYQGCTIGIAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.C18H22N2O/c29-26(15-19-9-3-1-4-10-19)30-25(20-11-5-2-6-12-20)16-23-21-13-7-8-14-22(21)24-17-27-18-28(23)24;21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h1,3-4,7-10,13-14,17-18,20,23,25H,2,5-6,11-12,15-16H2;4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2.
What are the key properties of 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate?
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate has a molecular weight of 682.91 g/mol, XLogP of 9.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;[1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] 2-phenylacetate is sourced from PubChem (CID 157186673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).