(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;2-hydroxyimino-1-phenylethanone;quinoline

C34H33N3O5 — CID 174409457

IUPAC(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;2-hydroxyimino-1-phenylethanone;quinoline
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(C=NO)c1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C17H19NO3.C9H7N.C8H7NO2/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-6-9-8(4-1)5-3-7-10-9;10-8(6-9-11)7-4-2-1-3-5-7/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-7H;1-6,11H/t10-,11+,13-,16-,17-;;/m0../s1
InChIKeyVVBOMETXSLGCLG-ZGZIUUKVSA-N
MW563.65 g/mol
LogP4.76
Rot. Bonds2

About (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;2-hydroxyimino-1-phenylethanone;quinoline

(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;2-hydroxyimino-1-phenylethanone;quinoline (PubChem CID 174409457) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is (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;2-hydroxyimino-1-phenylethanone;quinoline.

Molecular Properties

Compound Name(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;2-hydroxyimino-1-phenylethanone;quinoline
PubChem CID174409457
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Name(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;2-hydroxyimino-1-phenylethanone;quinoline
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(C=NO)c1ccccc1.c1ccc2ncccc2c1
InChIInChI=1S/C17H19NO3.C9H7N.C8H7NO2/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-6-9-8(4-1)5-3-7-10-9;10-8(6-9-11)7-4-2-1-3-5-7/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-7H;1-6,11H/t10-,11+,13-,16-,17-;;/m0../s1
InChIKeyVVBOMETXSLGCLG-ZGZIUUKVSA-N
XLogP4.76
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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;2-hydroxyimino-1-phenylethanone;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;2-hydroxyimino-1-phenylethanone;quinoline?
The IUPAC name of (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;2-hydroxyimino-1-phenylethanone;quinoline (CID 174409457) is (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;2-hydroxyimino-1-phenylethanone;quinoline.
What is the SMILES notation for (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;2-hydroxyimino-1-phenylethanone;quinoline?
The canonical SMILES for (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;2-hydroxyimino-1-phenylethanone;quinoline is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(C=NO)c1ccccc1.c1ccc2ncccc2c1.
What is the InChIKey of (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;2-hydroxyimino-1-phenylethanone;quinoline?
The InChIKey is VVBOMETXSLGCLG-ZGZIUUKVSA-N. The full InChI is InChI=1S/C17H19NO3.C9H7N.C8H7NO2/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2-6-9-8(4-1)5-3-7-10-9;10-8(6-9-11)7-4-2-1-3-5-7/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-7H;1-6,11H/t10-,11+,13-,16-,17-;;/m0../s1.
What are the key properties of (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;2-hydroxyimino-1-phenylethanone;quinoline?
(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;2-hydroxyimino-1-phenylethanone;quinoline has a molecular weight of 563.65 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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;2-hydroxyimino-1-phenylethanone;quinoline is sourced from PubChem (CID 174409457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).