[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate

C25H25NO6 — CID 164617902

IUPAC[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(COC(=O)c3ccc4ncccc4c3)O[C@@H]1CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25NO6/c1-14-17-7-10-25(13-29-23(28)16-5-6-18-15(12-16)4-3-11-26-18)19(31-25)8-9-24(2)21(32-24)20(17)30-22(14)27/h3-6,11-12,17,19-21H,1,7-10,13H2,2H3/t17-,19+,20-,21-,24+,25-/m0/s1
InChIKeyDFKOUIDWLADJNB-JYMWEZEISA-N
MW435.48 g/mol
LogP3.36
Rot. Bonds3

About [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate

[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate (PubChem CID 164617902) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate
PubChem CID164617902
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(COC(=O)c3ccc4ncccc4c3)O[C@@H]1CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H25NO6/c1-14-17-7-10-25(13-29-23(28)16-5-6-18-15(12-16)4-3-11-26-18)19(31-25)8-9-24(2)21(32-24)20(17)30-22(14)27/h3-6,11-12,17,19-21H,1,7-10,13H2,2H3/t17-,19+,20-,21-,24+,25-/m0/s1
InChIKeyDFKOUIDWLADJNB-JYMWEZEISA-N
XLogP3.36
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate?
The IUPAC name of [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate (CID 164617902) is [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate.
What is the SMILES notation for [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate?
The canonical SMILES for [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate is C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(COC(=O)c3ccc4ncccc4c3)O[C@@H]1CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate?
The InChIKey is DFKOUIDWLADJNB-JYMWEZEISA-N. The full InChI is InChI=1S/C25H25NO6/c1-14-17-7-10-25(13-29-23(28)16-5-6-18-15(12-16)4-3-11-26-18)19(31-25)8-9-24(2)21(32-24)20(17)30-22(14)27/h3-6,11-12,17,19-21H,1,7-10,13H2,2H3/t17-,19+,20-,21-,24+,25-/m0/s1.
What are the key properties of [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate?
[(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7R,9S,12S)-4-methyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-9-yl]methyl quinoline-6-carboxylate is sourced from PubChem (CID 164617902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).