calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol

C19H21CaNO3 — CID 145497002

IUPACcalcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
SMILESCOc1c(O)ccc2c1CN1CCc3c[c-]c(O)cc3C1C2.[CH3-].[Ca+2]
InChIInChI=1S/C18H18NO3.CH3.Ca/c1-22-18-15-10-19-7-6-11-2-4-13(20)9-14(11)16(19)8-12(15)3-5-17(18)21;;/h2-3,5,9,16,20-21H,6-8,10H2,1H3;1H3;/q2*-1;+2
InChIKeyZOXJGLWUNSGMAK-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.63
Rot. Bonds1

About calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol

calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol (PubChem CID 145497002) has the molecular formula C19H21CaNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol.

Molecular Properties

Compound Namecalcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
PubChem CID145497002
Molecular FormulaC19H21CaNO3
Molecular Weight351.46 g/mol
Exact Mass351.11
IUPAC Namecalcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
SMILESCOc1c(O)ccc2c1CN1CCc3c[c-]c(O)cc3C1C2.[CH3-].[Ca+2]
InChIInChI=1S/C18H18NO3.CH3.Ca/c1-22-18-15-10-19-7-6-11-2-4-13(20)9-14(11)16(19)8-12(15)3-5-17(18)21;;/h2-3,5,9,16,20-21H,6-8,10H2,1H3;1H3;/q2*-1;+2
InChIKeyZOXJGLWUNSGMAK-UHFFFAOYSA-N
XLogP2.63
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 70317874
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
(10-hydroxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl)oxy methyl carbonate
CID 143896073
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol;(13aS)-2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;molecular iodine;trideuterio(iodo)methane
CID 159510449
(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 72700314
13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 123912637
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
9,12-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,3-diol
CID 78011274
(13aS)-10-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 145309002
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940

Frequently Asked Questions

What is the IUPAC name of calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol?
The IUPAC name of calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol (CID 145497002) is calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol.
What is the SMILES notation for calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol?
The canonical SMILES for calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol is COc1c(O)ccc2c1CN1CCc3c[c-]c(O)cc3C1C2.[CH3-].[Ca+2].
What is the InChIKey of calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol?
The InChIKey is ZOXJGLWUNSGMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO3.CH3.Ca/c1-22-18-15-10-19-7-6-11-2-4-13(20)9-14(11)16(19)8-12(15)3-5-17(18)21;;/h2-3,5,9,16,20-21H,6-8,10H2,1H3;1H3;/q2*-1;+2.
What are the key properties of calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol?
calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol has a molecular weight of 351.46 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol is sourced from PubChem (CID 145497002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).