4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol

C19H22N2O2 — CID 70423248

IUPAC4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol
SMILESCN1CCN2C[C@H](Oc3ccc(O)cc3)c3ccccc3[C@H]2C1
InChIInChI=1S/C19H22N2O2/c1-20-10-11-21-13-19(23-15-8-6-14(22)7-9-15)17-5-3-2-4-16(17)18(21)12-20/h2-9,18-19,22H,10-13H2,1H3/t18-,19+/m1/s1
InChIKeyXTOUMJMBBCEKGC-MOPGFXCFSA-N
MW310.40 g/mol
LogP2.81
Rot. Bonds2

About 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol

4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol (PubChem CID 70423248) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol.

Molecular Properties

Compound Name4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol
PubChem CID70423248
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol
SMILESCN1CCN2C[C@H](Oc3ccc(O)cc3)c3ccccc3[C@H]2C1
InChIInChI=1S/C19H22N2O2/c1-20-10-11-21-13-19(23-15-8-6-14(22)7-9-15)17-5-3-2-4-16(17)18(21)12-20/h2-9,18-19,22H,10-13H2,1H3/t18-,19+/m1/s1
InChIKeyXTOUMJMBBCEKGC-MOPGFXCFSA-N
XLogP2.81
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol with MolForge

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Related Compounds

(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-10-ol
CID 21292086
(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 88654143
[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)oxy]phenyl]-phenylmethanone;oxalic acid
CID 13117094
bis[4-(4-benzoylphenoxy)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl] oxalate
CID 57150342
2-(4-methylmorpholin-2-yl)phenol
CID 82278561
8-chloro-3-methyl-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 150757968
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
5,18-dimethyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-14-ol
CID 20536376
1,4-dimethyl-6-phenoxy-1,4-diazepane;6-ethoxy-1,4-dimethyl-1,4-diazepane
CID 159345982
2-(4-methylpiperazin-2-yl)phenol
CID 83445266
1,4-dimethyl-2-phenylpiperazine;hydroiodide
CID 168921950

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol?
The IUPAC name of 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol (CID 70423248) is 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol.
What is the SMILES notation for 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol?
The canonical SMILES for 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol is CN1CCN2C[C@H](Oc3ccc(O)cc3)c3ccccc3[C@H]2C1.
What is the InChIKey of 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol?
The InChIKey is XTOUMJMBBCEKGC-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-20-10-11-21-13-19(23-15-8-6-14(22)7-9-15)17-5-3-2-4-16(17)18(21)12-20/h2-9,18-19,22H,10-13H2,1H3/t18-,19+/m1/s1.
What are the key properties of 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol?
4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol has a molecular weight of 310.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,11bS)-2-methyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-7-yl]oxy]phenol is sourced from PubChem (CID 70423248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).