(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol

C16H21NO2 — CID 68947287

IUPAC(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol
SMILESC=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21
InChIInChI=1S/C16H21NO2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2/t12-,13?,16?/m1/s1
InChIKeyXTEFGGZRITXGMH-VEAWUBTESA-N
MW259.35 g/mol
LogP2.53
Rot. Bonds2

About (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol

(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol (PubChem CID 68947287) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol.

Molecular Properties

Compound Name(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol
PubChem CID68947287
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol
SMILESC=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21
InChIInChI=1S/C16H21NO2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2/t12-,13?,16?/m1/s1
InChIKeyXTEFGGZRITXGMH-VEAWUBTESA-N
XLogP2.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol with MolForge

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Related Compounds

N-ethyl-6,7-dihydroxyoctahydrobenzo(g)quinoline
CID 134386
6-Hydroxyoctahydro-benzo[g]quinoline
CID 129682475
n-Propyl-6-hydroxy-octahydrobenzo(g)quinoline
CID 129668328
1,2,3,4,4a,5,5a,6-Octahydrobenzo[g]quinoline-6,7-diol
CID 66617923
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1,8,13(22),15,17-pentaen-12-ol
CID 68121617
1,2,3,4,4a,5,5a,6-Octahydrobenzo[g]quinoline-6,7-diol;hydrobromide
CID 68576214
(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
CID 68947286
bis(1-methyl-3,4,4a,5-tetrahydro-2H-quinolin-6-yl)methanol
CID 70542858
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaen-15-ol
CID 70633261
(2S,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,10,11,11b-octahydro-1H-benzo[a]quinolizin-2-ol
CID 71063244
12-Azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol
CID 87659540
11-Methylidene-3-(2-methylpropyl)-1,2,3,4,6,7,10,11b-octahydrobenzo[a]quinolizine-2,9,10-triol
CID 91302863

Frequently Asked Questions

What is the IUPAC name of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The IUPAC name of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol (CID 68947287) is (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol.
What is the SMILES notation for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The canonical SMILES for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol is C=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21.
What is the InChIKey of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The InChIKey is XTEFGGZRITXGMH-VEAWUBTESA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2/t12-,13?,16?/m1/s1.
What are the key properties of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol?
(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol has a molecular weight of 259.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol is sourced from PubChem (CID 68947287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).