methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate

C35H46N2O7Si — CID 172811323

IUPACmethyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate
SMILESCOC(=O)C1(CO[Si](C)(C)C(C)(C)C)C(Cc2ccc(OC)cc2OC)c2c(ccc3c2C(=O)CCC2=C3NCC=C2)N1CO
InChIInChI=1S/C35H46N2O7Si/c1-34(2,3)45(7,8)44-20-35(33(40)43-6)26(18-23-11-13-24(41-4)19-29(23)42-5)31-27(37(35)21-38)15-14-25-30(31)28(39)16-12-22-10-9-17-36-32(22)25/h9-11,13-15,19,26,36,38H,12,16-18,20-21H2,1-8H3
InChIKeySFFHAWKBKLJSRZ-UHFFFAOYSA-N
MW634.85 g/mol
LogP5.58
Rot. Bonds9

About methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate

methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate (PubChem CID 172811323) has the molecular formula C35H46N2O7Si and a molecular weight of 634.85 g/mol. Its IUPAC name is methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate
PubChem CID172811323
Molecular FormulaC35H46N2O7Si
Molecular Weight634.85 g/mol
Exact Mass634.31
IUPAC Namemethyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate
SMILESCOC(=O)C1(CO[Si](C)(C)C(C)(C)C)C(Cc2ccc(OC)cc2OC)c2c(ccc3c2C(=O)CCC2=C3NCC=C2)N1CO
InChIInChI=1S/C35H46N2O7Si/c1-34(2,3)45(7,8)44-20-35(33(40)43-6)26(18-23-11-13-24(41-4)19-29(23)42-5)31-27(37(35)21-38)15-14-25-30(31)28(39)16-12-22-10-9-17-36-32(22)25/h9-11,13-15,19,26,36,38H,12,16-18,20-21H2,1-8H3
InChIKeySFFHAWKBKLJSRZ-UHFFFAOYSA-N
XLogP5.58
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate with MolForge

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Related Compounds

methyl 15-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-8-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2(7),5,9,11,13(17),15-heptaene-4-carboxylate
CID 172821861
4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid
CID 172802922
tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 67641744
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
CID 172838975
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one;1H-imidazole
CID 131738960
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-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
methyl 15-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2,4-dimethoxyphenyl)methyl]-3-hydroxy-10,14-dimethyl-8-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-4-carboxylate
CID 172692778
2-(2,4-dimethoxyphenyl)-N-[2-(methylamino)-2-oxoethoxy]acetamide
CID 110495730
N-[(2,4-dimethoxyphenyl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
CID 175482811

Frequently Asked Questions

What is the IUPAC name of methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate?
The IUPAC name of methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate (CID 172811323) is methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate.
What is the SMILES notation for methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate?
The canonical SMILES for methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate is COC(=O)C1(CO[Si](C)(C)C(C)(C)C)C(Cc2ccc(OC)cc2OC)c2c(ccc3c2C(=O)CCC2=C3NCC=C2)N1CO.
What is the InChIKey of methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate?
The InChIKey is SFFHAWKBKLJSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7Si/c1-34(2,3)45(7,8)44-20-35(33(40)43-6)26(18-23-11-13-24(41-4)19-29(23)42-5)31-27(37(35)21-38)15-14-25-30(31)28(39)16-12-22-10-9-17-36-32(22)25/h9-11,13-15,19,26,36,38H,12,16-18,20-21H2,1-8H3.
What are the key properties of methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate?
methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate has a molecular weight of 634.85 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate is sourced from PubChem (CID 172811323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).