(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

C19H28N2O — CID 71747728

IUPAC(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(OC3CC3)cc2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H28N2O/c1-19(2)13-21(18-6-4-3-5-17(18)20-19)14-7-9-15(10-8-14)22-16-11-12-16/h7-10,16-18,20H,3-6,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyZVXHKMRNFKKVIZ-ROUUACIJSA-N
MW300.45 g/mol
LogP3.73
Rot. Bonds3

About (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline

(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 71747728) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
PubChem CID71747728
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCC1(C)CN(c2ccc(OC3CC3)cc2)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H28N2O/c1-19(2)13-21(18-6-4-3-5-17(18)20-19)14-7-9-15(10-8-14)22-16-11-12-16/h7-10,16-18,20H,3-6,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyZVXHKMRNFKKVIZ-ROUUACIJSA-N
XLogP3.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747188
(4aR,8aS)-4-(3-chloro-4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(4aR,8aR)-2,2-dimethyl-4-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71745576
(4aS,8aS)-4-(4-ethoxy-3-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747906
(4aR,8aS)-4-(3-chloro-4-iodophenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474856
(4aS,8aS)-4-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747726
(8aS)-4-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 118474875
(4aS,8aS)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747547
(4aR,8aR)-4-[4-(difluoromethyl)-3-fluorophenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745384
(4aS,8aS)-4-(3-chloro-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71722104
[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid
CID 71745750
[2-[4-[(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-methylphenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
CID 172541609

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 71747728) is (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is CC1(C)CN(c2ccc(OC3CC3)cc2)[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is ZVXHKMRNFKKVIZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O/c1-19(2)13-21(18-6-4-3-5-17(18)20-19)14-7-9-15(10-8-14)22-16-11-12-16/h7-10,16-18,20H,3-6,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline?
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 300.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 71747728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).