(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide

C17H18BrNO3 — CID 57328637

IUPAC(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide
SMILESBr.Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3OC[C@H]1NC2
InChIInChI=1S/C17H17NO3.BrH/c1-9-2-3-10-7-18-13-8-21-16-6-15(20)14(19)5-12(16)17(13)11(10)4-9;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-,17-;/m1./s1
InChIKeyAGDCTLQHMOQXJF-UFIUYGHPSA-N
MW364.24 g/mol
LogP2.98
Rot. Bonds

About (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide

(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide (PubChem CID 57328637) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide.

Molecular Properties

Compound Name(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide
PubChem CID57328637
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide
SMILESBr.Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3OC[C@H]1NC2
InChIInChI=1S/C17H17NO3.BrH/c1-9-2-3-10-7-18-13-8-21-16-6-15(20)14(19)5-12(16)17(13)11(10)4-9;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-,17-;/m1./s1
InChIKeyAGDCTLQHMOQXJF-UFIUYGHPSA-N
XLogP2.98
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide?
The IUPAC name of (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide (CID 57328637) is (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide.
What is the SMILES notation for (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide?
The canonical SMILES for (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide is Br.Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3OC[C@H]1NC2.
What is the InChIKey of (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide?
The InChIKey is AGDCTLQHMOQXJF-UFIUYGHPSA-N. The full InChI is InChI=1S/C17H17NO3.BrH/c1-9-2-3-10-7-18-13-8-21-16-6-15(20)14(19)5-12(16)17(13)11(10)4-9;/h2-6,13,17-20H,7-8H2,1H3;1H/t13-,17-;/m1./s1.
What are the key properties of (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide?
(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide has a molecular weight of 364.24 g/mol, XLogP of 2.98, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide is sourced from PubChem (CID 57328637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).