(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride

C17H18ClNO2 — CID 163321983

IUPAC(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESCl.[2H][13C]([2H])([2H])N1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m0./s1/i1+1D3;
InChIKeySKYZYDSNJIOXRL-KCKMQUMOSA-N
MW307.80 g/mol
LogP3.27
Rot. Bonds1

About (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride

(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (PubChem CID 163321983) has the molecular formula C17H18ClNO2 and a molecular weight of 307.80 g/mol. Its IUPAC name is (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.

Molecular Properties

Compound Name(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
PubChem CID163321983
Molecular FormulaC17H18ClNO2
Molecular Weight307.80 g/mol
Exact Mass307.12
IUPAC Name(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESCl.[2H][13C]([2H])([2H])N1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m0./s1/i1+1D3;
InChIKeySKYZYDSNJIOXRL-KCKMQUMOSA-N
XLogP3.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The IUPAC name of (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (CID 163321983) is (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.
What is the SMILES notation for (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The canonical SMILES for (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is Cl.[2H][13C]([2H])([2H])N1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.
What is the InChIKey of (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The InChIKey is SKYZYDSNJIOXRL-KCKMQUMOSA-N. The full InChI is InChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m0./s1/i1+1D3;.
What are the key properties of (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride has a molecular weight of 307.80 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is sourced from PubChem (CID 163321983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).