(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol

C19H35NO — CID 102217744

IUPAC(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol
SMILESCCCCCC[C@@H]1CCC2CCCC[C@@]23CC[C@H](O)CN13
InChIInChI=1S/C19H35NO/c1-2-3-4-5-9-17-11-10-16-8-6-7-13-19(16)14-12-18(21)15-20(17)19/h16-18,21H,2-15H2,1H3/t16?,17-,18+,19-/m1/s1
InChIKeyLKWYTXHRLUJGSF-XVLXNVKGSA-N
MW293.50 g/mol
LogP4.50
Rot. Bonds5

About (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol

(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol (PubChem CID 102217744) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol.

Molecular Properties

Compound Name(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol
PubChem CID102217744
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol
SMILESCCCCCC[C@@H]1CCC2CCCC[C@@]23CC[C@H](O)CN13
InChIInChI=1S/C19H35NO/c1-2-3-4-5-9-17-11-10-16-8-6-7-13-19(16)14-12-18(21)15-20(17)19/h16-18,21H,2-15H2,1H3/t16?,17-,18+,19-/m1/s1
InChIKeyLKWYTXHRLUJGSF-XVLXNVKGSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol 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

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CID 134853256
(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
CID 10572055
1-ethyl-2-hexadecylpiperidine
CID 159279911
(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde
CID 11150957
(5-hexyl-7-oxo-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-3-yl)methyl acetate
CID 72762026
1-methyl-2-tetradecylpyrrolidine
CID 24796983
2-nonylpiperidine-1-carboxylic acid
CID 69469776
(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 101119479
[(3R,5S,7R,7aS,11aR)-5-hexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
CID 134974553
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
1-butyl-1-cycloheptylcycloheptane
CID 140610618

Frequently Asked Questions

What is the IUPAC name of (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol?
The IUPAC name of (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol (CID 102217744) is (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol.
What is the SMILES notation for (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol?
The canonical SMILES for (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol is CCCCCC[C@@H]1CCC2CCCC[C@@]23CC[C@H](O)CN13.
What is the InChIKey of (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol?
The InChIKey is LKWYTXHRLUJGSF-XVLXNVKGSA-N. The full InChI is InChI=1S/C19H35NO/c1-2-3-4-5-9-17-11-10-16-8-6-7-13-19(16)14-12-18(21)15-20(17)19/h16-18,21H,2-15H2,1H3/t16?,17-,18+,19-/m1/s1.
What are the key properties of (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol?
(3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol has a molecular weight of 293.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,12aR)-6-hexyl-1,2,3,4,6,7,8,8a,9,10,11,12-dodecahydrobenzo[j]quinolizin-3-ol is sourced from PubChem (CID 102217744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).