(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol

C19H27NO — CID 54447570

IUPAC(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
SMILESC=C(C)CN1CCC[C@@H]2[C@H]1Cc1ccc(O)cc1C2(C)C
InChIInChI=1S/C19H27NO/c1-13(2)12-20-9-5-6-16-18(20)10-14-7-8-15(21)11-17(14)19(16,3)4/h7-8,11,16,18,21H,1,5-6,9-10,12H2,2-4H3/t16-,18-/m1/s1
InChIKeyWSPUDRKHAGEJDC-SJLPKXTDSA-N
MW285.43 g/mol
LogP3.88
Rot. Bonds2

About (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol

(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol (PubChem CID 54447570) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol.

Molecular Properties

Compound Name(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
PubChem CID54447570
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
SMILESC=C(C)CN1CCC[C@@H]2[C@H]1Cc1ccc(O)cc1C2(C)C
InChIInChI=1S/C19H27NO/c1-13(2)12-20-9-5-6-16-18(20)10-14-7-8-15(21)11-17(14)19(16,3)4/h7-8,11,16,18,21H,1,5-6,9-10,12H2,2-4H3/t16-,18-/m1/s1
InChIKeyWSPUDRKHAGEJDC-SJLPKXTDSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,10aS)-1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 54496451
1,5,5-trimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 21436194
5,5-dimethyl-1-prop-2-enyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-8-ol
CID 134118599
5,5-diethyl-1-prop-2-enyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol
CID 21436185
1-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)propan-2-one
CID 71439144
(1S,9S)-1,13-dimethyl-10-[(Z)-2-methylbut-2-enyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 169433586
(1R,9R,10R)-16-(3-methylbut-2-enyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177917
(4aR,10aS)-5,5-dimethyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]quinolin-7-ol
CID 86733867
(1R,9R,10R)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 22796873
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,9R,14R)-1,14-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 6602200
(1S,9S,14R)-1,14-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol;hydrochloride
CID 3040048

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol?
The IUPAC name of (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol (CID 54447570) is (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol.
What is the SMILES notation for (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol?
The canonical SMILES for (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol is C=C(C)CN1CCC[C@@H]2[C@H]1Cc1ccc(O)cc1C2(C)C.
What is the InChIKey of (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol?
The InChIKey is WSPUDRKHAGEJDC-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H27NO/c1-13(2)12-20-9-5-6-16-18(20)10-14-7-8-15(21)11-17(14)19(16,3)4/h7-8,11,16,18,21H,1,5-6,9-10,12H2,2-4H3/t16-,18-/m1/s1.
What are the key properties of (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol?
(4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol has a molecular weight of 285.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-5,5-dimethyl-1-(2-methylprop-2-enyl)-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-7-ol is sourced from PubChem (CID 54447570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).