1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid

C23H35NO6Si — CID 66985936

IUPAC1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1O)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H35NO6Si/c1-22(2,3)19(13-30-31(8,9)23(4,5)6)24-12-15(21(27)28)20(26)14-10-17(25)18(29-7)11-16(14)24/h10-12,19,25H,13H2,1-9H3,(H,27,28)
InChIKeyPWGMEQGKTOZXCX-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.02
Rot. Bonds6

About 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid

1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 66985936) has the molecular formula C23H35NO6Si and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID66985936
Molecular FormulaC23H35NO6Si
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1O)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H35NO6Si/c1-22(2,3)19(13-30-31(8,9)23(4,5)6)24-12-15(21(27)28)20(26)14-10-17(25)18(29-7)11-16(14)24/h10-12,19,25H,13H2,1-9H3,(H,27,28)
InChIKeyPWGMEQGKTOZXCX-UHFFFAOYSA-N
XLogP5.02
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 66985936) is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1O)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PWGMEQGKTOZXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-22(2,3)19(13-30-31(8,9)23(4,5)6)24-12-15(21(27)28)20(26)14-10-17(25)18(29-7)11-16(14)24/h10-12,19,25H,13H2,1-9H3,(H,27,28).
What are the key properties of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid?
1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 449.62 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66985936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).