(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol

C22H27NO — CID 70510265

IUPAC(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
SMILESC[C@@]12CCN(CCc3ccccc3)C[C@@H]1CCc1ccc(O)cc12
InChIInChI=1S/C22H27NO/c1-22-12-14-23(13-11-17-5-3-2-4-6-17)16-19(22)9-7-18-8-10-20(24)15-21(18)22/h2-6,8,10,15,19,24H,7,9,11-14,16H2,1H3/t19-,22+/m0/s1
InChIKeyFJYDUPABACAKJJ-SIKLNZKXSA-N
MW321.46 g/mol
LogP4.16
Rot. Bonds3

About (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol

(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol (PubChem CID 70510265) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol.

Molecular Properties

Compound Name(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
PubChem CID70510265
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol
SMILESC[C@@]12CCN(CCc3ccccc3)C[C@@H]1CCc1ccc(O)cc12
InChIInChI=1S/C22H27NO/c1-22-12-14-23(13-11-17-5-3-2-4-6-17)16-19(22)9-7-18-8-10-20(24)15-21(18)22/h2-6,8,10,15,19,24H,7,9,11-14,16H2,1H3/t19-,22+/m0/s1
InChIKeyFJYDUPABACAKJJ-SIKLNZKXSA-N
XLogP4.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol with MolForge

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Related Compounds

4-[2-[(3R,4S)-3,4-dimethyl-4-phenylpiperidin-1-yl]ethyl]phenol;hydrobromide
CID 70588688
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679077
(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(4aR,9aS)-4a-ethyl-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-6-ol
CID 14570184
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880328
(1R)-1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880330
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
(1R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679096
(2R,4aS,10aS)-4a-[(2R)-4-phenylbutan-2-yl]-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
CID 91511746

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol?
The IUPAC name of (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol (CID 70510265) is (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol.
What is the SMILES notation for (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol?
The canonical SMILES for (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol is C[C@@]12CCN(CCc3ccccc3)C[C@@H]1CCc1ccc(O)cc12.
What is the InChIKey of (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol?
The InChIKey is FJYDUPABACAKJJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H27NO/c1-22-12-14-23(13-11-17-5-3-2-4-6-17)16-19(22)9-7-18-8-10-20(24)15-21(18)22/h2-6,8,10,15,19,24H,7,9,11-14,16H2,1H3/t19-,22+/m0/s1.
What are the key properties of (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol?
(4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol has a molecular weight of 321.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-10b-methyl-3-(2-phenylethyl)-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinolin-9-ol is sourced from PubChem (CID 70510265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).