methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C35H40N2O9 — CID 6711355

IUPACmethyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)N1[C@H]2Cc3c(OC)c(C)c(OC)c(OC)c3[C@@H]1C(=Cc1cc(OC)c(OC)c(C)c1OC)N(Cc1ccccc1)C2=O
InChIInChI=1S/C35H40N2O9/c1-19-29(41-4)22(16-26(40-3)31(19)43-6)15-24-28-27-23(30(42-5)20(2)32(44-7)33(27)45-8)17-25(37(28)35(39)46-9)34(38)36(24)18-21-13-11-10-12-14-21/h10-16,25,28H,17-18H2,1-9H3/t25-,28-/m0/s1
InChIKeyXXJWHFSPDNBONF-LSYYVWMOSA-N
MW632.71 g/mol
LogP5.47
Rot. Bonds9

About methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 6711355) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
PubChem CID6711355
Molecular FormulaC35H40N2O9
Molecular Weight632.71 g/mol
Exact Mass632.27
IUPAC Namemethyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
SMILESCOC(=O)N1[C@H]2Cc3c(OC)c(C)c(OC)c(OC)c3[C@@H]1C(=Cc1cc(OC)c(OC)c(C)c1OC)N(Cc1ccccc1)C2=O
InChIInChI=1S/C35H40N2O9/c1-19-29(41-4)22(16-26(40-3)31(19)43-6)15-24-28-27-23(30(42-5)20(2)32(44-7)33(27)45-8)17-25(37(28)35(39)46-9)34(38)36(24)18-21-13-11-10-12-14-21/h10-16,25,28H,17-18H2,1-9H3/t25-,28-/m0/s1
InChIKeyXXJWHFSPDNBONF-LSYYVWMOSA-N
XLogP5.47
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The IUPAC name of methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 6711355) is methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.
What is the SMILES notation for methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The canonical SMILES for methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COC(=O)N1[C@H]2Cc3c(OC)c(C)c(OC)c(OC)c3[C@@H]1C(=Cc1cc(OC)c(OC)c(C)c1OC)N(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
The InChIKey is XXJWHFSPDNBONF-LSYYVWMOSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-19-29(41-4)22(16-26(40-3)31(19)43-6)15-24-28-27-23(30(42-5)20(2)32(44-7)33(27)45-8)17-25(37(28)35(39)46-9)34(38)36(24)18-21-13-11-10-12-14-21/h10-16,25,28H,17-18H2,1-9H3/t25-,28-/m0/s1.
What are the key properties of methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?
methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 6711355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).