1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide

C31H44FN3O3S — CID 134204454

IUPAC1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC(C)C(NS(=O)(=O)CC3CCCCC3)C(C2)C1
InChIInChI=1S/C31H44FN3O3S/c1-3-31(28(36)14-26-29-24(10-7-11-25(29)32)27-17-33-19-35(26)27)15-22-12-20(2)30(23(13-22)16-31)34-39(37,38)18-21-8-5-4-6-9-21/h7,10-11,17,19-23,26,28,30,34,36H,3-6,8-9,12-16,18H2,1-2H3
InChIKeyKYTXVXUHUHBZKA-UHFFFAOYSA-N
MW557.78 g/mol
LogP6.06
Rot. Bonds8

About 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide

1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide (PubChem CID 134204454) has the molecular formula C31H44FN3O3S and a molecular weight of 557.78 g/mol. Its IUPAC name is 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide
PubChem CID134204454
Molecular FormulaC31H44FN3O3S
Molecular Weight557.78 g/mol
Exact Mass557.31
IUPAC Name1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC(C)C(NS(=O)(=O)CC3CCCCC3)C(C2)C1
InChIInChI=1S/C31H44FN3O3S/c1-3-31(28(36)14-26-29-24(10-7-11-25(29)32)27-17-33-19-35(26)27)15-22-12-20(2)30(23(13-22)16-31)34-39(37,38)18-21-8-5-4-6-9-21/h7,10-11,17,19-23,26,28,30,34,36H,3-6,8-9,12-16,18H2,1-2H3
InChIKeyKYTXVXUHUHBZKA-UHFFFAOYSA-N
XLogP6.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide?
The IUPAC name of 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide (CID 134204454) is 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide.
What is the SMILES notation for 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide?
The canonical SMILES for 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC(C)C(NS(=O)(=O)CC3CCCCC3)C(C2)C1.
What is the InChIKey of 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide?
The InChIKey is KYTXVXUHUHBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O3S/c1-3-31(28(36)14-26-29-24(10-7-11-25(29)32)27-17-33-19-35(26)27)15-22-12-20(2)30(23(13-22)16-31)34-39(37,38)18-21-8-5-4-6-9-21/h7,10-11,17,19-23,26,28,30,34,36H,3-6,8-9,12-16,18H2,1-2H3.
What are the key properties of 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide?
1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide has a molecular weight of 557.78 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-3-methyl-2-bicyclo[3.3.1]nonanyl]methanesulfonamide is sourced from PubChem (CID 134204454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).