(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C21H32N2O — CID 129413171

IUPAC(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCc1ccccc1O[C@@H]1CCCC[C@H]1N1CCN[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N2O/c1-16-8-2-6-12-20(16)24-21-13-7-5-11-19(21)23-15-14-22-17-9-3-4-10-18(17)23/h2,6,8,12,17-19,21-22H,3-5,7,9-11,13-15H2,1H3/t17-,18+,19-,21-/m1/s1
InChIKeyAYRHIEIVWIXGOF-RCLSDMTESA-N
MW328.50 g/mol
LogP3.90
Rot. Bonds3

About (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 129413171) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID129413171
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCc1ccccc1O[C@@H]1CCCC[C@H]1N1CCN[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H32N2O/c1-16-8-2-6-12-20(16)24-21-13-7-5-11-19(21)23-15-14-22-17-9-3-4-10-18(17)23/h2,6,8,12,17-19,21-22H,3-5,7,9-11,13-15H2,1H3/t17-,18+,19-,21-/m1/s1
InChIKeyAYRHIEIVWIXGOF-RCLSDMTESA-N
XLogP3.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline with MolForge

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Related Compounds

4-(2-phenylmethoxycyclohexyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571381
1-methyl-2-(2-methylcyclohexyl)oxybenzene
CID 139448709
1-(2-methoxycyclohexyl)-2-pyrrolidin-2-ylpyrrolidine
CID 106873240
(4aS,7aS)-4-cyclopentyl-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676086
4-cyclopropyl-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571366
[2-(2-methylphenoxy)cyclopentyl]methanamine
CID 43293964
(4aS,7aS)-4-(2,3-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676041
(4aS,8aS)-4-(2-ethoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675917
1-[2-(2-methylphenoxy)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978976
2,2-dimethyl-6-(2-methylphenoxy)cyclohexan-1-ol
CID 79847908
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)cyclohexan-1-ol
CID 62273749

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 129413171) is (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is Cc1ccccc1O[C@@H]1CCCC[C@H]1N1CCN[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is AYRHIEIVWIXGOF-RCLSDMTESA-N. The full InChI is InChI=1S/C21H32N2O/c1-16-8-2-6-12-20(16)24-21-13-7-5-11-19(21)23-15-14-22-17-9-3-4-10-18(17)23/h2,6,8,12,17-19,21-22H,3-5,7,9-11,13-15H2,1H3/t17-,18+,19-,21-/m1/s1.
What are the key properties of (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 328.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[(1R,2R)-2-(2-methylphenoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 129413171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).