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

C36H44N2O7Si — CID 172692778

IUPACmethyl 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
SMILESCOC(=O)C1(Cc2ccc(OC)cc2OC)C=Cc2c(c3cc4cc(CO[Si](C)(C)C(C)(C)C)n(C)c4cc3c(C)cc2=O)N1O
InChIInChI=1S/C36H44N2O7Si/c1-22-15-31(39)27-13-14-36(34(40)44-8,20-23-11-12-26(42-6)18-32(23)43-7)38(41)33(27)29-17-24-16-25(37(5)30(24)19-28(22)29)21-45-46(9,10)35(2,3)4/h11-19,41H,20-21H2,1-10H3
InChIKeyBXGVSENTWHMRIK-UHFFFAOYSA-N
MW644.84 g/mol
LogP6.92
Rot. Bonds8

About 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

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 (PubChem CID 172692778) has the molecular formula C36H44N2O7Si and a molecular weight of 644.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172692778
Molecular FormulaC36H44N2O7Si
Molecular Weight644.84 g/mol
Exact Mass644.29
IUPAC Namemethyl 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
SMILESCOC(=O)C1(Cc2ccc(OC)cc2OC)C=Cc2c(c3cc4cc(CO[Si](C)(C)C(C)(C)C)n(C)c4cc3c(C)cc2=O)N1O
InChIInChI=1S/C36H44N2O7Si/c1-22-15-31(39)27-13-14-36(34(40)44-8,20-23-11-12-26(42-6)18-32(23)43-7)38(41)33(27)29-17-24-16-25(37(5)30(24)19-28(22)29)21-45-46(9,10)35(2,3)4/h11-19,41H,20-21H2,1-10H3
InChIKeyBXGVSENTWHMRIK-UHFFFAOYSA-N
XLogP6.92
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylindol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]butan-1-imine
CID 89421765
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methyl-7,8-dihydro-6H-benzo[f]indol-5-imine
CID 71282066
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethenyl-1-methylindole-5-carbaldehyde
CID 89423009
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-6,7,8,9-tetrahydrocyclohepta[f]indol-5-one
CID 71285516
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-azatricyclo[7.6.0.03,7]pentadeca-1(9),2,5,7,14-pentaen-10-ol
CID 78049395
15-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(2,4-dimethoxyphenyl)methyl]-3,6-dimethyl-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-4-one
CID 172733671
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175994854
dimethyl 7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1H-pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 67112429
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
CID 172838975
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[f]indol-5-ol
CID 71285552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1(Cc2ccc(OC)cc2OC)C=Cc2c(c3cc4cc(CO[Si](C)(C)C(C)(C)C)n(C)c4cc3c(C)cc2=O)N1O.
What is the InChIKey of 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?
The InChIKey is BXGVSENTWHMRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O7Si/c1-22-15-31(39)27-13-14-36(34(40)44-8,20-23-11-12-26(42-6)18-32(23)43-7)38(41)33(27)29-17-24-16-25(37(5)30(24)19-28(22)29)21-45-46(9,10)35(2,3)4/h11-19,41H,20-21H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 644.84 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172692778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).