(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C17H19N3O3 — CID 152757739

IUPAC(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23C4=C5CC(=[N+]=[N-])C(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19N3O3/c1-20-5-4-17-9-2-3-12(21)16(17)23-15-13(17)8(7-11(9)20)6-10(19-18)14(15)22/h2-3,9,11-12,16,21-22H,4-7H2,1H3/t9-,11+,12-,16-,17-/m0/s1
InChIKeyGHGXVTQSPGBXNJ-GLWLLPOHSA-N
MW313.36 g/mol
LogP1.17
Rot. Bonds

About (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 152757739) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID152757739
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23C4=C5CC(=[N+]=[N-])C(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19N3O3/c1-20-5-4-17-9-2-3-12(21)16(17)23-15-13(17)8(7-11(9)20)6-10(19-18)14(15)22/h2-3,9,11-12,16,21-22H,4-7H2,1H3/t9-,11+,12-,16-,17-/m0/s1
InChIKeyGHGXVTQSPGBXNJ-GLWLLPOHSA-N
XLogP1.17
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 67292813
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10542105
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 140907911
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 152757739) is (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CN1CC[C@]23C4=C5CC(=[N+]=[N-])C(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is GHGXVTQSPGBXNJ-GLWLLPOHSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20-5-4-17-9-2-3-12(21)16(17)23-15-13(17)8(7-11(9)20)6-10(19-18)14(15)22/h2-3,9,11-12,16,21-22H,4-7H2,1H3/t9-,11+,12-,16-,17-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 313.36 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 152757739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).