(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C21H23NO6 — CID 11811109

IUPAC(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](O)c3cc(OC)c(OC)cc3[C@@H]1C2
InChIInChI=1S/C21H23NO6/c1-25-17-6-11-5-15-13-8-19(27-3)20(28-4)9-14(13)16(23)10-22(15)21(24)12(11)7-18(17)26-2/h6-9,15-16,23H,5,10H2,1-4H3/t15-,16+/m0/s1
InChIKeyJDVYYRBSYZRYAU-JKSUJKDBSA-N
MW385.42 g/mol
LogP2.51
Rot. Bonds4

About (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 11811109) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID11811109
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](O)c3cc(OC)c(OC)cc3[C@@H]1C2
InChIInChI=1S/C21H23NO6/c1-25-17-6-11-5-15-13-8-19(27-3)20(28-4)9-14(13)16(23)10-22(15)21(24)12(11)7-18(17)26-2/h6-9,15-16,23H,5,10H2,1-4H3/t15-,16+/m0/s1
InChIKeyJDVYYRBSYZRYAU-JKSUJKDBSA-N
XLogP2.51
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
CID 152917183
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
4-[[(6aS)-2-methoxy-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-3-yl]oxy]butanoic acid
CID 158886662
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948

Frequently Asked Questions

What is the IUPAC name of (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 11811109) is (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C(=O)N1C[C@@H](O)c3cc(OC)c(OC)cc3[C@@H]1C2.
What is the InChIKey of (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is JDVYYRBSYZRYAU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-17-6-11-5-15-13-8-19(27-3)20(28-4)9-14(13)16(23)10-22(15)21(24)12(11)7-18(17)26-2/h6-9,15-16,23H,5,10H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 385.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 11811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).