(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol

C13H17NO2 — CID 66629451

IUPAC(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol
SMILESOc1ccc2c(c1O)CC[C@@H]1NCCC[C@H]21
InChIInChI=1S/C13H17NO2/c15-12-6-4-8-9-2-1-7-14-11(9)5-3-10(8)13(12)16/h4,6,9,11,14-16H,1-3,5,7H2/t9-,11+/m1/s1
InChIKeyNMEWFOHCMGSVTR-KOLCDFICSA-N
MW219.28 g/mol
LogP1.88
Rot. Bonds

About (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol

(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol (PubChem CID 66629451) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol.

Molecular Properties

Compound Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol
PubChem CID66629451
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol
SMILESOc1ccc2c(c1O)CC[C@@H]1NCCC[C@H]21
InChIInChI=1S/C13H17NO2/c15-12-6-4-8-9-2-1-7-14-11(9)5-3-10(8)13(12)16/h4,6,9,11,14-16H,1-3,5,7H2/t9-,11+/m1/s1
InChIKeyNMEWFOHCMGSVTR-KOLCDFICSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

(4aS,10bR)-7-methoxy-8-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline;(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide;hydrochloride
CID 161396655
(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol
CID 70453882
(4aR,10bS)-7,9-difluoro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 67198782
(10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 123982998
(4aS,10bR)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-b]pyridin-7-ol
CID 14151587
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
CID 66634113
(3aR,9bR)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol;(3aR,9bR)-6-methoxy-7-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole;hydrobromide;hydrochloride
CID 158534450
2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 13350945
(4aS,10bR)-7,9-dimethoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 71412434
(2R)-2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]pyrrolidine
CID 129015917
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile
CID 86654076
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol?
The IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol (CID 66629451) is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol.
What is the SMILES notation for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol?
The canonical SMILES for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol is Oc1ccc2c(c1O)CC[C@@H]1NCCC[C@H]21.
What is the InChIKey of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol?
The InChIKey is NMEWFOHCMGSVTR-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-6-4-8-9-2-1-7-14-11(9)5-3-10(8)13(12)16/h4,6,9,11,14-16H,1-3,5,7H2/t9-,11+/m1/s1.
What are the key properties of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol?
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol has a molecular weight of 219.28 g/mol, XLogP of 1.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-7,8-diol is sourced from PubChem (CID 66629451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).