(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol

C26H27NO3 — CID 118000341

IUPAC(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1O)[C@@H](Cc1ccccc1)N1CCc3cc(CO)ccc3[C@@H]1C2
InChIInChI=1S/C26H27NO3/c1-30-24-10-8-20-15-22-21-9-7-18(16-28)13-19(21)11-12-27(22)23(25(20)26(24)29)14-17-5-3-2-4-6-17/h2-10,13,22-23,28-29H,11-12,14-16H2,1H3/t22-,23+/m0/s1
InChIKeyKYHMUWJFEMZPAK-XZOQPEGZSA-N
MW401.51 g/mol
LogP4.33
Rot. Bonds4

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

(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (PubChem CID 118000341) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.

Molecular Properties

Compound Name(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
PubChem CID118000341
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
SMILESCOc1ccc2c(c1O)[C@@H](Cc1ccccc1)N1CCc3cc(CO)ccc3[C@@H]1C2
InChIInChI=1S/C26H27NO3/c1-30-24-10-8-20-15-22-21-9-7-18(16-28)13-19(21)11-12-27(22)23(25(20)26(24)29)14-17-5-3-2-4-6-17/h2-10,13,22-23,28-29H,11-12,14-16H2,1H3/t22-,23+/m0/s1
InChIKeyKYHMUWJFEMZPAK-XZOQPEGZSA-N
XLogP4.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(8R,13aS)-8-benzyl-12-bromo-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000362
(13aR)-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000337
2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol
CID 162949254
(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978529
(2R,3S,4S,5R,6S)-2-[[(8R,13aS)-3,10-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162957599
(8R,13aS)-3-methoxy-8-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CID 639024
(8R,13aS)-12-bromo-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118001157
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
(8S,13aS)-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
CID 118001163
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163034539
(8R,13aS)-12-bromo-8-(2-bromophenyl)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118001612
[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate
CID 10603839

Frequently Asked Questions

What is the IUPAC name of (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The IUPAC name of (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol (CID 118000341) is (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol.
What is the SMILES notation for (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The canonical SMILES for (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is COc1ccc2c(c1O)[C@@H](Cc1ccccc1)N1CCc3cc(CO)ccc3[C@@H]1C2.
What is the InChIKey of (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
The InChIKey is KYHMUWJFEMZPAK-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H27NO3/c1-30-24-10-8-20-15-22-21-9-7-18(16-28)13-19(21)11-12-27(22)23(25(20)26(24)29)14-17-5-3-2-4-6-17/h2-10,13,22-23,28-29H,11-12,14-16H2,1H3/t22-,23+/m0/s1.
What are the key properties of (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol?
(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol has a molecular weight of 401.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol is sourced from PubChem (CID 118000341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).