propan-2-yl (1R,9S,12E)-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

C37H44N2O9 — CID 6330788

IUPACpropan-2-yl (1R,9S,12E)-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
SMILESCOc1cc(/C=C2\[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N2Cc2ccccc2)N3C(=O)OC(C)C)c(OC)c(C)c1OC
InChIInChI=1S/C37H44N2O9/c1-20(2)48-37(41)39-27-18-25-29(35(47-10)34(46-9)22(4)32(25)44-7)30(39)26(38(36(27)40)19-23-14-12-11-13-15-23)16-24-17-28(42-5)33(45-8)21(3)31(24)43-6/h11-17,20,27,30H,18-19H2,1-10H3/b26-16-/t27-,30-/m0/s1
InChIKeyMRHOATBYANZPIH-LKFKPLMOSA-N
MW660.76 g/mol
LogP6.25
Rot. Bonds10

About propan-2-yl (1R,9S,12E)-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

propan-2-yl (1R,9S,12E)-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 6330788) has the molecular formula C37H44N2O9 and a molecular weight of 660.76 g/mol. Its IUPAC name is propan-2-yl (1R,9S,12E)-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 Namepropan-2-yl (1R,9S,12E)-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 CID6330788
Molecular FormulaC37H44N2O9
Molecular Weight660.76 g/mol
Exact Mass660.30
IUPAC Namepropan-2-yl (1R,9S,12E)-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
SMILESCOc1cc(/C=C2\[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N2Cc2ccccc2)N3C(=O)OC(C)C)c(OC)c(C)c1OC
InChIInChI=1S/C37H44N2O9/c1-20(2)48-37(41)39-27-18-25-29(35(47-10)34(46-9)22(4)32(25)44-7)30(39)26(38(36(27)40)19-23-14-12-11-13-15-23)16-24-17-28(42-5)33(45-8)21(3)31(24)43-6/h11-17,20,27,30H,18-19H2,1-10H3/b26-16-/t27-,30-/m0/s1
InChIKeyMRHOATBYANZPIH-LKFKPLMOSA-N
XLogP6.25
TPSA105.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (1R,9S,12E)-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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Related Compounds

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
propan-2-yl (2S,5Z)-4-benzyl-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
CID 102575850
propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 122407996
propan-2-yl (1R,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),6,15(20),16,18-hexaene-21-carboxylate
CID 122393718
propan-2-yl (3Z)-4-benzyl-3-[(6-methoxy-7-methyl-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxo-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-1-carboxylate
CID 10770631
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
CID 3824973
propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
CID 102575849
propan-2-yl (2S)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614420
4-benzyl-5,7-dimethoxy-6-methyl-3-oxo-1,2-dihydrocyclopenta[b]indole-2-carboxylic acid
CID 70560382
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328
propan-2-yl 2-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-1-carboxylate
CID 134532643

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,9S,12E)-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 propan-2-yl (1R,9S,12E)-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 6330788) is propan-2-yl (1R,9S,12E)-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 propan-2-yl (1R,9S,12E)-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 propan-2-yl (1R,9S,12E)-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 COc1cc(/C=C2\[C@H]3c4c(c(OC)c(C)c(OC)c4OC)C[C@@H](C(=O)N2Cc2ccccc2)N3C(=O)OC(C)C)c(OC)c(C)c1OC.
What is the InChIKey of propan-2-yl (1R,9S,12E)-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 MRHOATBYANZPIH-LKFKPLMOSA-N. The full InChI is InChI=1S/C37H44N2O9/c1-20(2)48-37(41)39-27-18-25-29(35(47-10)34(46-9)22(4)32(25)44-7)30(39)26(38(36(27)40)19-23-14-12-11-13-15-23)16-24-17-28(42-5)33(45-8)21(3)31(24)43-6/h11-17,20,27,30H,18-19H2,1-10H3/b26-16-/t27-,30-/m0/s1.
What are the key properties of propan-2-yl (1R,9S,12E)-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?
propan-2-yl (1R,9S,12E)-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 660.76 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,9S,12E)-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 6330788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).