[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid

C19H27ClN2O5 — CID 71745750

IUPAC[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid
SMILESCC1(C)CN(c2ccc(CO)c(Cl)c2)[C@@H]2CCCC[C@H]2N1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O.C2H2O4/c1-17(2)11-20(16-6-4-3-5-15(16)19-17)13-8-7-12(10-21)14(18)9-13;3-1(4)2(5)6/h7-9,15-16,19,21H,3-6,10-11H2,1-2H3;(H,3,4)(H,5,6)/t15-,16-;/m1./s1
InChIKeyMLTBNGDHULKRBW-QNBGGDODSA-N
MW398.89 g/mol
LogP2.49
Rot. Bonds2

About [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid

[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid (PubChem CID 71745750) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid.

Molecular Properties

Compound Name[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid
PubChem CID71745750
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Name[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid
SMILESCC1(C)CN(c2ccc(CO)c(Cl)c2)[C@@H]2CCCC[C@H]2N1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O.C2H2O4/c1-17(2)11-20(16-6-4-3-5-15(16)19-17)13-8-7-12(10-21)14(18)9-13;3-1(4)2(5)6/h7-9,15-16,19,21H,3-6,10-11H2,1-2H3;(H,3,4)(H,5,6)/t15-,16-;/m1./s1
InChIKeyMLTBNGDHULKRBW-QNBGGDODSA-N
XLogP2.49
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-chloro-4-(3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)phenyl]methanol
CID 78167335
(4aS,8aS)-4-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747726
(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-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747548
(4aR,8aS)-4-(3-chloro-4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71747356
(4aS,8aS)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745192
(4aS,8aS)-4-(3-chloro-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71722104
(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-(3-chloro-5-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71722103
[2-[4-[(4aS,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenoxy]-2,2-difluoroethoxy]-tri(propan-2-yl)silane
CID 172541642
(4aR,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747188
(4aS,8aS)-4-(4-cyclopropyloxyphenyl)-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 71747728

Frequently Asked Questions

What is the IUPAC name of [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid?
The IUPAC name of [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid (CID 71745750) is [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid.
What is the SMILES notation for [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid?
The canonical SMILES for [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid is CC1(C)CN(c2ccc(CO)c(Cl)c2)[C@@H]2CCCC[C@H]2N1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid?
The InChIKey is MLTBNGDHULKRBW-QNBGGDODSA-N. The full InChI is InChI=1S/C17H25ClN2O.C2H2O4/c1-17(2)11-20(16-6-4-3-5-15(16)19-17)13-8-7-12(10-21)14(18)9-13;3-1(4)2(5)6/h7-9,15-16,19,21H,3-6,10-11H2,1-2H3;(H,3,4)(H,5,6)/t15-,16-;/m1./s1.
What are the key properties of [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid?
[4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid has a molecular weight of 398.89 g/mol, XLogP of 2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aR,8aR)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chlorophenyl]methanol;oxalic acid is sourced from PubChem (CID 71745750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).