1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol

C39H46FN4O2+ — CID 123846676

IUPAC1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
SMILESCC=C1CCC(C(O)CC2c3c(F)cccc3-c3c[n+](CC(C(O)C4CCCCC4)C4c5ccccc5-c5cncn54)cn32)CC1
InChIInChI=1S/C39H46FN4O2/c1-2-25-15-17-26(18-16-25)36(45)19-33-37-30(13-8-14-32(37)40)35-22-42(24-44(33)35)21-31(39(46)27-9-4-3-5-10-27)38-29-12-7-6-11-28(29)34-20-41-23-43(34)38/h2,6-8,11-14,20,22-24,26-27,31,33,36,38-39,45-46H,3-5,9-10,15-19,21H2,1H3/q+1/b25-2-
InChIKeySSMHWAYBYCRMPA-PNVZUVLOSA-N
MW621.82 g/mol
LogP7.40
Rot. Bonds8

About 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol

1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol (PubChem CID 123846676) has the molecular formula C39H46FN4O2+ and a molecular weight of 621.82 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
PubChem CID123846676
Molecular FormulaC39H46FN4O2+
Molecular Weight621.82 g/mol
Exact Mass621.36
IUPAC Name1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
SMILESCC=C1CCC(C(O)CC2c3c(F)cccc3-c3c[n+](CC(C(O)C4CCCCC4)C4c5ccccc5-c5cncn54)cn32)CC1
InChIInChI=1S/C39H46FN4O2/c1-2-25-15-17-26(18-16-25)36(45)19-33-37-30(13-8-14-32(37)40)35-22-42(24-44(33)35)21-31(39(46)27-9-4-3-5-10-27)38-29-12-7-6-11-28(29)34-20-41-23-43(34)38/h2,6-8,11-14,20,22-24,26-27,31,33,36,38-39,45-46H,3-5,9-10,15-19,21H2,1H3/q+1/b25-2-
InChIKeySSMHWAYBYCRMPA-PNVZUVLOSA-N
XLogP7.40
TPSA67.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol with MolForge

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Related Compounds

trans-4-((1R)-2-((5S)-6-Fluoro-5H-imidazo(5,1-a)isoindol-5-yl)-1-hydroxyethyl)cyclohexanol
CID 70914230
Nlg919
CID 66558287
(1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol
CID 70874783
4-(1,1-Difluoro-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexan-1-ol
CID 118917109
1-Cyclohexyl-2-(10-fluoro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol
CID 118917121
Imidazoleisoindoles derivative 1
CID 122628163
(1S)-1-cyclohexyl-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 66558554
Ido-IN-5
CID 70874201
US10233190, Example 1406
CID 70874317
1-cyclopentyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874391
US10233190, Example 1358
CID 70874393
1-cyclohexyl-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874453

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol?
The IUPAC name of 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol (CID 123846676) is 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol.
What is the SMILES notation for 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol?
The canonical SMILES for 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol is CC=C1CCC(C(O)CC2c3c(F)cccc3-c3c[n+](CC(C(O)C4CCCCC4)C4c5ccccc5-c5cncn54)cn32)CC1.
What is the InChIKey of 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol?
The InChIKey is SSMHWAYBYCRMPA-PNVZUVLOSA-N. The full InChI is InChI=1S/C39H46FN4O2/c1-2-25-15-17-26(18-16-25)36(45)19-33-37-30(13-8-14-32(37)40)35-22-42(24-44(33)35)21-31(39(46)27-9-4-3-5-10-27)38-29-12-7-6-11-28(29)34-20-41-23-43(34)38/h2,6-8,11-14,20,22-24,26-27,31,33,36,38-39,45-46H,3-5,9-10,15-19,21H2,1H3/q+1/b25-2-.
What are the key properties of 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol?
1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol has a molecular weight of 621.82 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol is sourced from PubChem (CID 123846676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).