(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol

C22H28NO5+ — CID 3078136

IUPAC(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](O)c3cc(OC)c(OC)cc3C[N+]1(C)CC2
InChIInChI=1S/C22H28NO5/c1-23-7-6-13-8-17(25-2)19(27-4)10-15(13)21(23)22(24)16-11-20(28-5)18(26-3)9-14(16)12-23/h8-11,21-22,24H,6-7,12H2,1-5H3/q+1/t21-,22+,23?/m1/s1
InChIKeyJTVHYQSWWPQBIB-AXWGZAFASA-N
MW386.47 g/mol
LogP3.01
Rot. Bonds4

About (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol

(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol (PubChem CID 3078136) has the molecular formula C22H28NO5+ and a molecular weight of 386.47 g/mol. Its IUPAC name is (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol.

Molecular Properties

Compound Name(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
PubChem CID3078136
Molecular FormulaC22H28NO5+
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](O)c3cc(OC)c(OC)cc3C[N+]1(C)CC2
InChIInChI=1S/C22H28NO5/c1-23-7-6-13-8-17(25-2)19(27-4)10-15(13)21(23)22(24)16-11-20(28-5)18(26-3)9-14(16)12-23/h8-11,21-22,24H,6-7,12H2,1-5H3/q+1/t21-,22+,23?/m1/s1
InChIKeyJTVHYQSWWPQBIB-AXWGZAFASA-N
XLogP3.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867721
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide
CID 44727251
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
(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
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 2752269
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268

Frequently Asked Questions

What is the IUPAC name of (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol?
The IUPAC name of (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) is (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol.
What is the SMILES notation for (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol?
The canonical SMILES for (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol is COc1cc2c(cc1OC)[C@@H]1[C@@H](O)c3cc(OC)c(OC)cc3C[N+]1(C)CC2.
What is the InChIKey of (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol?
The InChIKey is JTVHYQSWWPQBIB-AXWGZAFASA-N. The full InChI is InChI=1S/C22H28NO5/c1-23-7-6-13-8-17(25-2)19(27-4)10-15(13)21(23)22(24)16-11-20(28-5)18(26-3)9-14(16)12-23/h8-11,21-22,24H,6-7,12H2,1-5H3/q+1/t21-,22+,23?/m1/s1.
What are the key properties of (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol?
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol has a molecular weight of 386.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol is sourced from PubChem (CID 3078136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).