(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

C9H18N2 — CID 24744083

IUPAC(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESC[C@H]1CN[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C9H18N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyDNUISLARRBYSHS-DJLDLDEBSA-N
MW154.26 g/mol
LogP0.88
Rot. Bonds

About (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (PubChem CID 24744083) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
PubChem CID24744083
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESC[C@H]1CN[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C9H18N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1
InChIKeyDNUISLARRBYSHS-DJLDLDEBSA-N
XLogP0.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The IUPAC name of (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (CID 24744083) is (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.
What is the SMILES notation for (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The canonical SMILES for (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is C[C@H]1CN[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The InChIKey is DNUISLARRBYSHS-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H18N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h7-11H,2-6H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
(2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline has a molecular weight of 154.26 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is sourced from PubChem (CID 24744083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).