[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate

C23H32N2O5S — CID 57296367

IUPAC[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
SMILESCC(C)Cc1nc(OC2CCCCC2)c(COS(C)(=O)=O)nc1OCc1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-17(2)14-20-22(28-15-18-10-6-4-7-11-18)25-21(16-29-31(3,26)27)23(24-20)30-19-12-8-5-9-13-19/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3
InChIKeyNKIZNHZWNQIWIT-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.44
Rot. Bonds10

About [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate

[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate (PubChem CID 57296367) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
PubChem CID57296367
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
SMILESCC(C)Cc1nc(OC2CCCCC2)c(COS(C)(=O)=O)nc1OCc1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-17(2)14-20-22(28-15-18-10-6-4-7-11-18)25-21(16-29-31(3,26)27)23(24-20)30-19-12-8-5-9-13-19/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3
InChIKeyNKIZNHZWNQIWIT-UHFFFAOYSA-N
XLogP4.44
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57235929
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-yloxypyrazin-2-yl]methanol
CID 57145342
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-ylpyrazin-2-yl]methanol
CID 150196401
[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
CID 174247756
(6-methyl-2-phenylmethoxy-4-propan-2-yloxy-3-pyridinyl)methyl methanesulfonate
CID 121440121
5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
CID 57161878
benzyl methanesulfonate;formaldehyde
CID 175233269
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
CID 57256783
(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
CID 135328659
benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
CID 10392372
(1-cyclohexyl-3-phenylmethoxypyrazol-4-yl) propanoate
CID 91485602
azane;cyclopentyloxymethylbenzene
CID 69411306

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The IUPAC name of [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate (CID 57296367) is [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate is CC(C)Cc1nc(OC2CCCCC2)c(COS(C)(=O)=O)nc1OCc1ccccc1.
What is the InChIKey of [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
The InChIKey is NKIZNHZWNQIWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-17(2)14-20-22(28-15-18-10-6-4-7-11-18)25-21(16-29-31(3,26)27)23(24-20)30-19-12-8-5-9-13-19/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3.
What are the key properties of [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate?
[3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate has a molecular weight of 448.59 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyloxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 57296367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).