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

C17H20ClNO3 — CID 6604693

IUPAC(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
SMILESCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl.O
InChIInChI=1S/C17H17NO2.ClH.H2O/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;1H2/t13-;;/m0../s1
InChIKeyDQQCJDBYNZMPOA-GXKRWWSZSA-N
MW321.80 g/mol
LogP2.45
Rot. Bonds

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

(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride (PubChem CID 6604693) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride.

Molecular Properties

Compound Name(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
PubChem CID6604693
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
SMILESCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl.O
InChIInChI=1S/C17H17NO2.ClH.H2O/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;1H2/t13-;;/m0../s1
InChIKeyDQQCJDBYNZMPOA-GXKRWWSZSA-N
XLogP2.45
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.45
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-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride?
The IUPAC name of (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride (CID 6604693) is (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride.
What is the SMILES notation for (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride?
The canonical SMILES for (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride is CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl.O.
What is the InChIKey of (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride?
The InChIKey is DQQCJDBYNZMPOA-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H17NO2.ClH.H2O/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;1H2/t13-;;/m0../s1.
What are the key properties of (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride?
(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride is sourced from PubChem (CID 6604693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).