[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol

C18H24N2O3 — CID 171394902

IUPAC[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILES[2H]C([2H])([2H])O[C@]12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(CO)c3cccc2c13
InChIInChI=1S/C18H24N2O3/c1-19-8-12(10-21)7-18(23-2)14-4-3-5-15-17(14)13(6-16(18)19)9-20(15)11-22/h3-5,9,12,16,21-22H,6-8,10-11H2,1-2H3/t12-,16-,18+/m1/s1/i2D3
InChIKeyHRGNTZRYCNRYJR-KIIQNDOJSA-N
MW319.42 g/mol
LogP1.30
Rot. Bonds4

About [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol

[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol (PubChem CID 171394902) has the molecular formula C18H24N2O3 and a molecular weight of 319.42 g/mol. Its IUPAC name is [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol.

Molecular Properties

Compound Name[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
PubChem CID171394902
Molecular FormulaC18H24N2O3
Molecular Weight319.42 g/mol
Exact Mass319.20
IUPAC Name[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILES[2H]C([2H])([2H])O[C@]12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(CO)c3cccc2c13
InChIInChI=1S/C18H24N2O3/c1-19-8-12(10-21)7-18(23-2)14-4-3-5-15-17(14)13(6-16(18)19)9-20(15)11-22/h3-5,9,12,16,21-22H,6-8,10-11H2,1-2H3/t12-,16-,18+/m1/s1/i2D3
InChIKeyHRGNTZRYCNRYJR-KIIQNDOJSA-N
XLogP1.30
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The IUPAC name of [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol (CID 171394902) is [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol.
What is the SMILES notation for [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The canonical SMILES for [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol is [2H]C([2H])([2H])O[C@]12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(CO)c3cccc2c13.
What is the InChIKey of [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The InChIKey is HRGNTZRYCNRYJR-KIIQNDOJSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-19-8-12(10-21)7-18(23-2)14-4-3-5-15-17(14)13(6-16(18)19)9-20(15)11-22/h3-5,9,12,16,21-22H,6-8,10-11H2,1-2H3/t12-,16-,18+/m1/s1/i2D3.
What are the key properties of [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
[(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol has a molecular weight of 319.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aS)-4-(hydroxymethyl)-7-methyl-10a-(trideuteriomethoxy)-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol is sourced from PubChem (CID 171394902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).