(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide

C14H20BrNO2 — CID 66634113

IUPAC(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
SMILESBr.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21
InChIInChI=1S/C14H19NO2.BrH/c1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;/h5,7,10,12,16-17H,2-4,6,8H2,1H3;1H/t10-,12+;/m1./s1
InChIKeyVHGNBOCXAPQHAE-IYJPBCIQSA-N
MW314.22 g/mol
LogP2.80
Rot. Bonds

About (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide

(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide (PubChem CID 66634113) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide.

Molecular Properties

Compound Name(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
PubChem CID66634113
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide
SMILESBr.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21
InChIInChI=1S/C14H19NO2.BrH/c1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;/h5,7,10,12,16-17H,2-4,6,8H2,1H3;1H/t10-,12+;/m1./s1
InChIKeyVHGNBOCXAPQHAE-IYJPBCIQSA-N
XLogP2.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.80
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 (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide?
The IUPAC name of (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide (CID 66634113) is (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide.
What is the SMILES notation for (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide?
The canonical SMILES for (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide is Br.CN1CCC[C@@H]2c3ccc(O)c(O)c3CC[C@@H]21.
What is the InChIKey of (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide?
The InChIKey is VHGNBOCXAPQHAE-IYJPBCIQSA-N. The full InChI is InChI=1S/C14H19NO2.BrH/c1-15-8-2-3-10-9-5-7-13(16)14(17)11(9)4-6-12(10)15;/h5,7,10,12,16-17H,2-4,6,8H2,1H3;1H/t10-,12+;/m1./s1.
What are the key properties of (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide?
(4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide has a molecular weight of 314.22 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol;hydrobromide is sourced from PubChem (CID 66634113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).