3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol

C18H20NO4+ — CID 85190560

IUPAC3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol
SMILESCOc1cc2c(cc1O)C1Cc3cc(O)c(O)cc3[N+]1(C)CC2
InChIInChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1
InChIKeyHVZWFRMKXRRMBK-UHFFFAOYSA-O
MW314.36 g/mol
LogP2.60
Rot. Bonds1

About 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol

3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol (PubChem CID 85190560) has the molecular formula C18H20NO4+ and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol.

Molecular Properties

Compound Name3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol
PubChem CID85190560
Molecular FormulaC18H20NO4+
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol
SMILESCOc1cc2c(cc1O)C1Cc3cc(O)c(O)cc3[N+]1(C)CC2
InChIInChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1
InChIKeyHVZWFRMKXRRMBK-UHFFFAOYSA-O
XLogP2.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.60
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol with MolForge

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Related Compounds

Assoanine
CID 443725
5,6-Dihydrobicolorine
CID 375118
4-[[1,3-Benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol
CID 16659012
6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-quinoline
CID 145964288
2-ethyl-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-quinoline
CID 145978288
2,3-Dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
CID 162658719
Latifolian B
CID 11353316
6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 102280741
(4aS,13bS)-12-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-11-ol
CID 72793458
(4aS,13bS)-11-methoxy-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
CID 72793459
8-Methoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-ol
CID 72793465
6,7-dimethoxy-2-propyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-quinoline
CID 145978769

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol?
The IUPAC name of 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol (CID 85190560) is 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol.
What is the SMILES notation for 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol?
The canonical SMILES for 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol is COc1cc2c(cc1O)C1Cc3cc(O)c(O)cc3[N+]1(C)CC2.
What is the InChIKey of 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol?
The InChIKey is HVZWFRMKXRRMBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1.
What are the key properties of 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol?
3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol has a molecular weight of 314.36 g/mol, XLogP of 2.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol is sourced from PubChem (CID 85190560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).