[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate

C25H24BrNO5 — CID 164629060

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H24BrNO5/c1-14-17-7-5-15(4-3-10-25(2)22(32-25)21(17)31-23(14)28)13-30-24(29)16-6-8-20-18(12-16)19(26)9-11-27-20/h4,6,8-9,11-12,17,21-22H,1,3,5,7,10,13H2,2H3/b15-4+/t17-,21-,22-,25+/m0/s1
InChIKeyQKHXGJCZOWEZAO-CVLHGANWSA-N
MW498.37 g/mol
LogP4.91
Rot. Bonds3

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate (PubChem CID 164629060) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate
PubChem CID164629060
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H24BrNO5/c1-14-17-7-5-15(4-3-10-25(2)22(32-25)21(17)31-23(14)28)13-30-24(29)16-6-8-20-18(12-16)19(26)9-11-27-20/h4,6,8-9,11-12,17,21-22H,1,3,5,7,10,13H2,2H3/b15-4+/t17-,21-,22-,25+/m0/s1
InChIKeyQKHXGJCZOWEZAO-CVLHGANWSA-N
XLogP4.91
TPSA78.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate (CID 164629060) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate?
The InChIKey is QKHXGJCZOWEZAO-CVLHGANWSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-14-17-7-5-15(4-3-10-25(2)22(32-25)21(17)31-23(14)28)13-30-24(29)16-6-8-20-18(12-16)19(26)9-11-27-20/h4,6,8-9,11-12,17,21-22H,1,3,5,7,10,13H2,2H3/b15-4+/t17-,21-,22-,25+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate has a molecular weight of 498.37 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-bromoquinoline-6-carboxylate is sourced from PubChem (CID 164629060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).