1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea

C39H54N4O4Si — CID 18467086

About 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea

1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (PubChem CID 18467086) has the molecular formula C39H54N4O4Si and a molecular weight of 670.97 g/mol. Its IUPAC name is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
• PubChem CID: 18467086
• Molecular Formula: C39H54N4O4Si
• Molecular Weight: 670.97 g/mol
• Exact Mass: 670.39
• IUPAC Name: 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea
• SMILES: CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CO[Si](C)(C)C(C)(C)C)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21
• InChI: InChI=1S/C39H54N4O4Si/c1-12-13-20-43-36-30(18-15-19-40-36)33(28-16-14-17-29(23-28)46-9)35(37(43)44)42-38(45)41-34-31(25(2)3)21-27(22-32(34)26(4)5)24-47-48(10,11)39(6,7)8/h14-19,21-23,25-26H,12-13,20,24H2,1-11H3,(H2,41,42,45)
• InChIKey: SXCWBZWUAAUOJN-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.97
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?

The IUPAC name of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea (CID 18467086) is 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea.

What is the SMILES notation for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?

The canonical SMILES for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CO[Si](C)(C)C(C)(C)C)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.

What is the InChIKey of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?

The InChIKey is SXCWBZWUAAUOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O4Si/c1-12-13-20-43-36-30(18-15-19-40-36)33(28-16-14-17-29(23-28)46-9)35(37(43)44)42-38(45)41-34-31(25(2)3)21-27(22-32(34)26(4)5)24-47-48(10,11)39(6,7)8/h14-19,21-23,25-26H,12-13,20,24H2,1-11H3,(H2,41,42,45).

What are the key properties of 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea?

1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea has a molecular weight of 670.97 g/mol, XLogP of 10.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 18467086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).