9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one

C17H24NO3+ — CID 163617109

IUPAC9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
SMILESCC(C)CC1C[NH+]2CCc3cc(O)c(O)cc3C2CC1=O
InChIInChI=1S/C17H23NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14,20-21H,3-5,8-9H2,1-2H3/p+1
InChIKeyHKXSWCIZVQFEQQ-UHFFFAOYSA-O
MW290.38 g/mol
LogP1.22
Rot. Bonds2

About 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one

9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one (PubChem CID 163617109) has the molecular formula C17H24NO3+ and a molecular weight of 290.38 g/mol. Its IUPAC name is 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one.

Molecular Properties

Compound Name9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
PubChem CID163617109
Molecular FormulaC17H24NO3+
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
SMILESCC(C)CC1C[NH+]2CCc3cc(O)c(O)cc3C2CC1=O
InChIInChI=1S/C17H23NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14,20-21H,3-5,8-9H2,1-2H3/p+1
InChIKeyHKXSWCIZVQFEQQ-UHFFFAOYSA-O
XLogP1.22
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.22
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'}

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Related Compounds

(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
CID 11869434
9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272833
(3S,11bS)-9-hydroxy-10-methoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 59272843
(13aR)-3,10-dimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 7037180
5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9,10-tetrol;hydrochloride
CID 25165618
(3R,11bR)-9,10-dihydroxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;(3S,11bR)-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol;(3S,11bR)-2,9,10-trimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 160629896
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 6947036
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
CID 143952205
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(2R,3R,11bS)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 59272815
(2R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9,10-triol
CID 70902806
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one?
The IUPAC name of 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one (CID 163617109) is 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one.
What is the SMILES notation for 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one?
The canonical SMILES for 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one is CC(C)CC1C[NH+]2CCc3cc(O)c(O)cc3C2CC1=O.
What is the InChIKey of 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one?
The InChIKey is HKXSWCIZVQFEQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14,20-21H,3-5,8-9H2,1-2H3/p+1.
What are the key properties of 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one?
9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one has a molecular weight of 290.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one is sourced from PubChem (CID 163617109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).