(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol

C15H21NO3 — CID 118510320

IUPAC(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol
SMILESOCCN1CCCC2Cc3c(ccc(O)c3O)C[C@H]21
InChIInChI=1S/C15H21NO3/c17-7-6-16-5-1-2-11-8-12-10(9-13(11)16)3-4-14(18)15(12)19/h3-4,11,13,17-19H,1-2,5-9H2/t11?,13-/m1/s1
InChIKeyMHZZGYJLCVYPFD-GLGOKHISSA-N
MW263.34 g/mol
LogP1.27
Rot. Bonds2

About (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol

(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol (PubChem CID 118510320) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol.

Molecular Properties

Compound Name(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol
PubChem CID118510320
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol
SMILESOCCN1CCCC2Cc3c(ccc(O)c3O)C[C@H]21
InChIInChI=1S/C15H21NO3/c17-7-6-16-5-1-2-11-8-12-10(9-13(11)16)3-4-14(18)15(12)19/h3-4,11,13,17-19H,1-2,5-9H2/t11?,13-/m1/s1
InChIKeyMHZZGYJLCVYPFD-GLGOKHISSA-N
XLogP1.27
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
CID 66588710
disodium;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] phosphate
CID 155724665
[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate
CID 162179665
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
benzene;2-[(2R)-2-cyclohexylpyrrolidin-1-yl]ethanol
CID 143494141
(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol
CID 138629984
(2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159837977
(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid
CID 141273645
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(3aS,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 11776081
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887
(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol
CID 143768999

Frequently Asked Questions

What is the IUPAC name of (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The IUPAC name of (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol (CID 118510320) is (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol.
What is the SMILES notation for (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The canonical SMILES for (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol is OCCN1CCCC2Cc3c(ccc(O)c3O)C[C@H]21.
What is the InChIKey of (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol?
The InChIKey is MHZZGYJLCVYPFD-GLGOKHISSA-N. The full InChI is InChI=1S/C15H21NO3/c17-7-6-16-5-1-2-11-8-12-10(9-13(11)16)3-4-14(18)15(12)19/h3-4,11,13,17-19H,1-2,5-9H2/t11?,13-/m1/s1.
What are the key properties of (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol?
(10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol has a molecular weight of 263.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-1-(2-hydroxyethyl)-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol is sourced from PubChem (CID 118510320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).