ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate (PubChem CID 58334829) has the molecular formula C33H47NO5Si and a molecular weight of 565.83 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name	ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate
PubChem CID	58334829
Molecular Formula	C33H47NO5Si
Molecular Weight	565.83 g/mol
Exact Mass	565.32
IUPAC Name	ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate
SMILES	CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(OC)c(CCc3ccc(C)cc3)cc2c1=O
InChI	InChI=1S/C33H47NO5Si/c1-11-38-32(36)27-20-34(29(22(2)3)21-39-40(9,10)33(5,6)7)28-19-30(37-8)25(18-26(28)31(27)35)17-16-24-14-12-23(4)13-15-24/h12-15,18-20,22,29H,11,16-17,21H2,1-10H3/t29-/m1/s1
InChIKey	HPDBLFRHZAGWPK-GDLZYMKVSA-N
XLogP	7.50
TPSA	66.76 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.83
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of 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) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(OC)c(CCc3ccc(C)cc3)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is HPDBLFRHZAGWPK-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H47NO5Si/c1-11-38-32(36)27-20-34(29(22(2)3)21-39-40(9,10)33(5,6)7)28-19-30(37-8)25(18-26(28)31(27)35)17-16-24-14-12-23(4)13-15-24/h12-15,18-20,22,29H,11,16-17,21H2,1-10H3/t29-/m1/s1.

What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 565.83 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58334829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).