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

C18H20ClNO8 — CID 10573800

IUPAC(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[N@+]1(C)CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19NO4.ClHO4/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;2-1(3,4)5/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22);(H,2,3,4,5)/t14-,19-;/m0./s1
InChIKeyBSYIKDMCJIYRKR-JPJJPTBZSA-N
MW413.81 g/mol
LogP-2.15
Rot. Bonds1

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

(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate (PubChem CID 10573800) has the molecular formula C18H20ClNO8 and a molecular weight of 413.81 g/mol. Its IUPAC name is (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate.

Molecular Properties

Compound Name(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate
PubChem CID10573800
Molecular FormulaC18H20ClNO8
Molecular Weight413.81 g/mol
Exact Mass413.09
IUPAC Name(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[N@+]1(C)CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H19NO4.ClHO4/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;2-1(3,4)5/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22);(H,2,3,4,5)/t14-,19-;/m0./s1
InChIKeyBSYIKDMCJIYRKR-JPJJPTBZSA-N
XLogP-2.15
TPSA162.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol chloride
CID 127258881
(6R,6aS)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
CID 163189286
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557
(13aR)-3,10-dimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 7037180
17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
CID 102421887
(1R)-1-amino-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 130688462
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 6947036
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
CID 3078136
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595

Frequently Asked Questions

What is the IUPAC name of (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate?
The IUPAC name of (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate (CID 10573800) is (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate.
What is the SMILES notation for (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate?
The canonical SMILES for (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate is COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[N@+]1(C)CC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate?
The InChIKey is BSYIKDMCJIYRKR-JPJJPTBZSA-N. The full InChI is InChI=1S/C18H19NO4.ClHO4/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;2-1(3,4)5/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22);(H,2,3,4,5)/t14-,19-;/m0./s1.
What are the key properties of (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate?
(7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate has a molecular weight of 413.81 g/mol, XLogP of -2.15, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12aS)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol perchlorate is sourced from PubChem (CID 10573800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).