3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

C19H20NO4+ — CID 163118795

IUPAC3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
SMILESCOc1cc2c(cc1O)C1C=c3cc(O)c(OC)cc3=C[NH+]1CC2
InChIInChI=1S/C19H19NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h5-10,15,21-22H,3-4H2,1-2H3/p+1
InChIKeyATQIFCCWMWDRQY-UHFFFAOYSA-O
MW326.37 g/mol
LogP-0.17
Rot. Bonds2

About 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol (PubChem CID 163118795) has the molecular formula C19H20NO4+ and a molecular weight of 326.37 g/mol. Its IUPAC name is 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol.

Molecular Properties

Compound Name3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
PubChem CID163118795
Molecular FormulaC19H20NO4+
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
SMILESCOc1cc2c(cc1O)C1C=c3cc(O)c(OC)cc3=C[NH+]1CC2
InChIInChI=1S/C19H19NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h5-10,15,21-22H,3-4H2,1-2H3/p+1
InChIKeyATQIFCCWMWDRQY-UHFFFAOYSA-O
XLogP-0.17
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol with MolForge

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Related Compounds

16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
CID 163174469
(13aR)-3,10-dimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 7037180
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,14,16,18,20-heptaene
CID 163126033
2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 163175086
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 6947036
(1R)-1-amino-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 130688462
(1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
CID 46931116
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079
(5S)-8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 102328393
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268
(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 6992052
(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

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The IUPAC name of 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol (CID 163118795) is 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol.
What is the SMILES notation for 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The canonical SMILES for 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol is COc1cc2c(cc1O)C1C=c3cc(O)c(OC)cc3=C[NH+]1CC2.
What is the InChIKey of 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
The InChIKey is ATQIFCCWMWDRQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h5-10,15,21-22H,3-4H2,1-2H3/p+1.
What are the key properties of 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol?
3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol has a molecular weight of 326.37 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol is sourced from PubChem (CID 163118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).