ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate

C44H62I2N2O10Si — CID 158399830

IUPACethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CO)C(C)(C)C)c2cc(OC)c(I)cc2c1=O.CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC)c(I)cc2c1=O
InChIInChI=1S/C25H38INO5Si.C19H24INO5/c1-11-31-23(29)17-14-27(19-13-20(30-8)18(26)12-16(19)22(17)28)21(24(2,3)4)15-32-33(9,10)25(5,6)7;1-6-26-18(24)12-9-21(16(10-22)19(2,3)4)14-8-15(25-5)13(20)7-11(14)17(12)23/h12-14,21H,11,15H2,1-10H3;7-9,16,22H,6,10H2,1-5H3/t21-;16-/m11/s1
InChIKeyGXYVUTLMDUQTHC-HMAMDFSFSA-N
MW1060.88 g/mol
LogP9.77
Rot. Bonds12

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 158399830) has the molecular formula C44H62I2N2O10Si and a molecular weight of 1060.88 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID158399830
Molecular FormulaC44H62I2N2O10Si
Molecular Weight1060.88 g/mol
Exact Mass1060.23
IUPAC Nameethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CO)C(C)(C)C)c2cc(OC)c(I)cc2c1=O.CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC)c(I)cc2c1=O
InChIInChI=1S/C25H38INO5Si.C19H24INO5/c1-11-31-23(29)17-14-27(19-13-20(30-8)18(26)12-16(19)22(17)28)21(24(2,3)4)15-32-33(9,10)25(5,6)7;1-6-26-18(24)12-9-21(16(10-22)19(2,3)4)14-8-15(25-5)13(20)7-11(14)17(12)23/h12-14,21H,11,15H2,1-10H3;7-9,16,22H,6,10H2,1-5H3/t21-;16-/m11/s1
InChIKeyGXYVUTLMDUQTHC-HMAMDFSFSA-N
XLogP9.77
TPSA144.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.88
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylate
CID 123858313
1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985936
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate
CID 158265861
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate
CID 58334829
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
CID 59784007
ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate
CID 58712678
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 58801743
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
CID 58334705
ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
CID 71028306
ethyl 1-[(3R)-6-[hydroxy(dimethyl)silyl]-2,6-dimethylheptan-3-yl]-7-methoxy-6-methyl-4-oxoquinoline-3-carboxylate
CID 70667062
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334580
6-bromo-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 68729731

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate (CID 158399830) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO)C(C)(C)C)c2cc(OC)c(I)cc2c1=O.CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC)c(I)cc2c1=O.
What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is GXYVUTLMDUQTHC-HMAMDFSFSA-N. The full InChI is InChI=1S/C25H38INO5Si.C19H24INO5/c1-11-31-23(29)17-14-27(19-13-20(30-8)18(26)12-16(19)22(17)28)21(24(2,3)4)15-32-33(9,10)25(5,6)7;1-6-26-18(24)12-9-21(16(10-22)19(2,3)4)14-8-15(25-5)13(20)7-11(14)17(12)23/h12-14,21H,11,15H2,1-10H3;7-9,16,22H,6,10H2,1-5H3/t21-;16-/m11/s1.
What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 1060.88 g/mol, XLogP of 9.77, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 158399830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).