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

C33H37N3O7 — CID 121457945

IUPACmethyl 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
SMILESCCn1c(CCOCc2ccccc2)nc2c1CCCc1c(O)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C33H37N3O7/c1-5-35-25-13-9-12-24-30(29(25)34-27(35)16-17-43-20-21-10-7-6-8-11-21)36(32(38)28(31(24)37)33(39)42-4)19-22-14-15-23(40-2)18-26(22)41-3/h6-8,10-11,14-15,18,37H,5,9,12-13,16-17,19-20H2,1-4H3
InChIKeyLVQYXLYORSYBJU-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.54
Rot. Bonds11

About 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

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 (PubChem CID 121457945) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID121457945
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Namemethyl 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
SMILESCCn1c(CCOCc2ccccc2)nc2c1CCCc1c(O)c(C(=O)OC)c(=O)n(Cc3ccc(OC)cc3OC)c1-2
InChIInChI=1S/C33H37N3O7/c1-5-35-25-13-9-12-24-30(29(25)34-27(35)16-17-43-20-21-10-7-6-8-11-21)36(32(38)28(31(24)37)33(39)42-4)19-22-14-15-23(40-2)18-26(22)41-3/h6-8,10-11,14-15,18,37H,5,9,12-13,16-17,19-20H2,1-4H3
InChIKeyLVQYXLYORSYBJU-UHFFFAOYSA-N
XLogP4.54
TPSA114.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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-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
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
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 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
methyl 10-[tert-butyl(dimethyl)silyl]oxy-13-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylate
CID 71285477
1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid
CID 71285508
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
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
3-[(2,4-dimethoxyphenyl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)quinazolin-4-one
CID 46084209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CCOCc2ccccc2)nc2c1CCCc1c(O)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-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?
The InChIKey is LVQYXLYORSYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-5-35-25-13-9-12-24-30(29(25)34-27(35)16-17-43-20-21-10-7-6-8-11-21)36(32(38)28(31(24)37)33(39)42-4)19-22-14-15-23(40-2)18-26(22)41-3/h6-8,10-11,14-15,18,37H,5,9,12-13,16-17,19-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 587.67 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121457945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).