methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate

C39H39N3O8 — CID 121458188

IUPACmethyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCn1c(COc2ccc(C=O)cc2)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C39H39N3O8/c1-5-41-31-13-9-12-30-36(35(31)40-33(41)24-49-28-17-14-25(22-43)15-18-28)42(21-27-16-19-29(46-2)20-32(27)47-3)38(44)34(39(45)48-4)37(30)50-23-26-10-7-6-8-11-26/h6-8,10-11,14-20,22H,5,9,12-13,21,23-24H2,1-4H3
InChIKeyIXOBMJFFCHEELG-UHFFFAOYSA-N
MW677.75 g/mol
LogP6.04
Rot. Bonds13

About methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate

methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate (PubChem CID 121458188) has the molecular formula C39H39N3O8 and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
PubChem CID121458188
Molecular FormulaC39H39N3O8
Molecular Weight677.75 g/mol
Exact Mass677.27
IUPAC Namemethyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
SMILESCCn1c(COc2ccc(C=O)cc2)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C39H39N3O8/c1-5-41-31-13-9-12-30-36(35(31)40-33(41)24-49-28-17-14-25(22-43)15-18-28)42(21-27-16-19-29(46-2)20-32(27)47-3)38(44)34(39(45)48-4)37(30)50-23-26-10-7-6-8-11-26/h6-8,10-11,14-20,22H,5,9,12-13,21,23-24H2,1-4H3
InChIKeyIXOBMJFFCHEELG-UHFFFAOYSA-N
XLogP6.04
TPSA120.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-(ethylsulfonylmethyl)-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457986
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-11-hydroxy-13-oxo-4-(2-phenylmethoxyethyl)-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457945
methyl 3-[(2,4-dimethoxyphenyl)methyl]-15-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-14-methyl-4-oxo-6-phenylmethoxy-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylate
CID 71285443
methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
CID 71285220
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
3-[(2,4-dimethoxyphenyl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)quinazolin-4-one
CID 46084209
methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate
CID 71282097
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3958469
methyl 8-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 71285182
3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
CID 71284965

Frequently Asked Questions

What is the IUPAC name of methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate?
The IUPAC name of methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate (CID 121458188) is methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate.
What is the SMILES notation for methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate?
The canonical SMILES for methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate is CCn1c(COc2ccc(C=O)cc2)nc2c1CCCc1c(OCc3ccccc3)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2.
What is the InChIKey of methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate?
The InChIKey is IXOBMJFFCHEELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O8/c1-5-41-31-13-9-12-30-36(35(31)40-33(41)24-49-28-17-14-25(22-43)15-18-28)42(21-27-16-19-29(46-2)20-32(27)47-3)38(44)34(39(45)48-4)37(30)50-23-26-10-7-6-8-11-26/h6-8,10-11,14-20,22H,5,9,12-13,21,23-24H2,1-4H3.
What are the key properties of methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate?
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate has a molecular weight of 677.75 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate is sourced from PubChem (CID 121458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).