(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

C19H21NO4 — CID 70317874

IUPAC(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
SMILESCOc1c(O)ccc2c1CN1CCc3cc(CO)c(O)cc3[C@@H]1C2
InChIInChI=1S/C19H21NO4/c1-24-19-15-9-20-5-4-12-6-13(10-21)18(23)8-14(12)16(20)7-11(15)2-3-17(19)22/h2-3,6,8,16,21-23H,4-5,7,9-10H2,1H3/t16-/m0/s1
InChIKeyYGMNDJWTQWCDPE-INIZCTEOSA-N
MW327.38 g/mol
LogP2.25
Rot. Bonds2

About (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol

(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (PubChem CID 70317874) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.

Molecular Properties

Compound Name(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
PubChem CID70317874
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
SMILESCOc1c(O)ccc2c1CN1CCc3cc(CO)c(O)cc3[C@@H]1C2
InChIInChI=1S/C19H21NO4/c1-24-19-15-9-20-5-4-12-6-13(10-21)18(23)8-14(12)16(20)7-11(15)2-3-17(19)22/h2-3,6,8,16,21-23H,4-5,7,9-10H2,1H3/t16-/m0/s1
InChIKeyYGMNDJWTQWCDPE-INIZCTEOSA-N
XLogP2.25
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol with MolForge

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Related Compounds

(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
CID 145497002
(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
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 1152279
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
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-(hydroxymethyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] benzenesulfonate
CID 58033305
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069

Frequently Asked Questions

What is the IUPAC name of (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The IUPAC name of (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol (CID 70317874) is (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol.
What is the SMILES notation for (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The canonical SMILES for (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is COc1c(O)ccc2c1CN1CCc3cc(CO)c(O)cc3[C@@H]1C2.
What is the InChIKey of (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
The InChIKey is YGMNDJWTQWCDPE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-24-19-15-9-20-5-4-12-6-13(10-21)18(23)8-14(12)16(20)7-11(15)2-3-17(19)22/h2-3,6,8,16,21-23H,4-5,7,9-10H2,1H3/t16-/m0/s1.
What are the key properties of (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol?
(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol has a molecular weight of 327.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol is sourced from PubChem (CID 70317874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).