tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate

C29H40N2O4Si — CID 156674368

IUPACtert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)NC(=O)CC2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32)
InChIKeyRIERRXBCYQWYGP-UHFFFAOYSA-N
MW508.74 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate

tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate (PubChem CID 156674368) has the molecular formula C29H40N2O4Si and a molecular weight of 508.74 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
PubChem CID156674368
Molecular FormulaC29H40N2O4Si
Molecular Weight508.74 g/mol
Exact Mass508.28
IUPAC Nametert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)NC(=O)CC2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32)
InChIKeyRIERRXBCYQWYGP-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate (CID 156674368) is tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C1)NC(=O)CC2O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The InChIKey is RIERRXBCYQWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate has a molecular weight of 508.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 156674368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).