(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

C20H24NO4+ — CID 6947036

IUPAC(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOc1cc2c(cc1O)CC[NH+]1Cc3cc(OC)c(OC)cc3C[C@@H]21
InChIInChI=1S/C20H23NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/p+1/t16-/m0/s1
InChIKeyFSKPDOZBWMKQBY-INIZCTEOSA-O
MW342.42 g/mol
LogP1.66
Rot. Bonds3

About (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (PubChem CID 6947036) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.

Molecular Properties

Compound Name(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
PubChem CID6947036
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOc1cc2c(cc1O)CC[NH+]1Cc3cc(OC)c(OC)cc3C[C@@H]21
InChIInChI=1S/C20H23NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/p+1/t16-/m0/s1
InChIKeyFSKPDOZBWMKQBY-INIZCTEOSA-O
XLogP1.66
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(13aR)-3,10-dimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 7037180
(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
3-chloro-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 139245570
(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
(1R)-1-amino-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 130688462
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
(13aS)-11-methoxy-3-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 118477563
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 163118795
(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
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030

Frequently Asked Questions

What is the IUPAC name of (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The IUPAC name of (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (CID 6947036) is (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.
What is the SMILES notation for (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The canonical SMILES for (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is COc1cc2c(cc1O)CC[NH+]1Cc3cc(OC)c(OC)cc3C[C@@H]21.
What is the InChIKey of (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The InChIKey is FSKPDOZBWMKQBY-INIZCTEOSA-O. The full InChI is InChI=1S/C20H23NO4/c1-23-18-10-15-12(7-17(18)22)4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
(13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol has a molecular weight of 342.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,10,11-trimethoxy-5,6,7,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is sourced from PubChem (CID 6947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).