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

C31H38ClNO7Si — CID 71285477

IUPACmethyl 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
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1C(O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C31H38ClNO7Si/c1-31(2,3)41(7,8)40-24-14-13-22-27(21-12-10-19(32)15-23(21)24)33(29(35)26(28(22)34)30(36)39-6)17-18-9-11-20(37-4)16-25(18)38-5/h9-12,15-16,24,34H,13-14,17H2,1-8H3
InChIKeySOTNDURUXYYEOO-UHFFFAOYSA-N
MW600.18 g/mol
LogP6.74
Rot. Bonds7

About 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

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 (PubChem CID 71285477) has the molecular formula C31H38ClNO7Si and a molecular weight of 600.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71285477
Molecular FormulaC31H38ClNO7Si
Molecular Weight600.18 g/mol
Exact Mass599.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1C(O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C31H38ClNO7Si/c1-31(2,3)41(7,8)40-24-14-13-22-27(21-12-10-19(32)15-23(21)24)33(29(35)26(28(22)34)30(36)39-6)17-18-9-11-20(37-4)16-25(18)38-5/h9-12,15-16,24,34H,13-14,17H2,1-8H3
InChIKeySOTNDURUXYYEOO-UHFFFAOYSA-N
XLogP6.74
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 8-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 71285182
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
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 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
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
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
methyl 4-chloro-3-[5,7-dichloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]benzoate
CID 18753038
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
4-chloro-8-[(2,4-dimethoxyphenyl)methyl]-5H-pteridine-6,7-dione
CID 154663192
ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
CID 169216450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Cl)cc1C(O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is SOTNDURUXYYEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClNO7Si/c1-31(2,3)41(7,8)40-24-14-13-22-27(21-12-10-19(32)15-23(21)24)33(29(35)26(28(22)34)30(36)39-6)17-18-9-11-20(37-4)16-25(18)38-5/h9-12,15-16,24,34H,13-14,17H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 600.18 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71285477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).