[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate

C25H25NO5 — CID 164618141

IUPAC[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ncccc3c1)C(C)=C1CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C25H25NO5/c1-13-17-8-9-25(3,29)21(17)22-18(14(2)23(27)31-22)12-20(13)30-24(28)16-6-7-19-15(11-16)5-4-10-26-19/h4-7,10-11,18,20-22,29H,2,8-9,12H2,1,3H3/t18-,20-,21-,22-,25+/m0/s1
InChIKeyTVTLVGXLEYUBQB-BRVYXMLXSA-N
MW419.48 g/mol
LogP3.74
Rot. Bonds2

About [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate

[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate (PubChem CID 164618141) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate.

Molecular Properties

Compound Name[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate
PubChem CID164618141
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ncccc3c1)C(C)=C1CC[C@@](C)(O)[C@@H]12
InChIInChI=1S/C25H25NO5/c1-13-17-8-9-25(3,29)21(17)22-18(14(2)23(27)31-22)12-20(13)30-24(28)16-6-7-19-15(11-16)5-4-10-26-19/h4-7,10-11,18,20-22,29H,2,8-9,12H2,1,3H3/t18-,20-,21-,22-,25+/m0/s1
InChIKeyTVTLVGXLEYUBQB-BRVYXMLXSA-N
XLogP3.74
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate?
The IUPAC name of [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate (CID 164618141) is [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate.
What is the SMILES notation for [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate?
The canonical SMILES for [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate is C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(=O)c1ccc3ncccc3c1)C(C)=C1CC[C@@](C)(O)[C@@H]12.
What is the InChIKey of [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate?
The InChIKey is TVTLVGXLEYUBQB-BRVYXMLXSA-N. The full InChI is InChI=1S/C25H25NO5/c1-13-17-8-9-25(3,29)21(17)22-18(14(2)23(27)31-22)12-20(13)30-24(28)16-6-7-19-15(11-16)5-4-10-26-19/h4-7,10-11,18,20-22,29H,2,8-9,12H2,1,3H3/t18-,20-,21-,22-,25+/m0/s1.
What are the key properties of [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate?
[(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] quinoline-6-carboxylate is sourced from PubChem (CID 164618141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).