[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate

C31H39N3O5Si — CID 122233012

About [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate

[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate (PubChem CID 122233012) has the molecular formula C31H39N3O5Si and a molecular weight of 561.76 g/mol. Its IUPAC name is [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate.

Molecular Properties

• Compound Name: [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate
• PubChem CID: 122233012
• Molecular Formula: C31H39N3O5Si
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.27
• IUPAC Name: [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate
• SMILES: CN(C)CCCN1C(=O)c2cccc3c(NC(=O)OCc4ccc(O[Si](C)(C)C(C)(C)C)cc4)ccc(c23)C1=O
• InChI: InChI=1S/C31H39N3O5Si/c1-31(2,3)40(6,7)39-22-14-12-21(13-15-22)20-38-30(37)32-26-17-16-25-27-23(26)10-8-11-24(27)28(35)34(29(25)36)19-9-18-33(4)5/h8,10-17H,9,18-20H2,1-7H3,(H,32,37)
• InChIKey: ODEJDOFGWGDTSU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate?

The IUPAC name of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate (CID 122233012) is [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate.

What is the SMILES notation for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate?

The canonical SMILES for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate is CN(C)CCCN1C(=O)c2cccc3c(NC(=O)OCc4ccc(O[Si](C)(C)C(C)(C)C)cc4)ccc(c23)C1=O.

What is the InChIKey of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate?

The InChIKey is ODEJDOFGWGDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5Si/c1-31(2,3)40(6,7)39-22-14-12-21(13-15-22)20-38-30(37)32-26-17-16-25-27-23(26)10-8-11-24(27)28(35)34(29(25)36)19-9-18-33(4)5/h8,10-17H,9,18-20H2,1-7H3,(H,32,37).

What are the key properties of [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate?

[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate has a molecular weight of 561.76 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-[2-[3-(dimethylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]carbamate is sourced from PubChem (CID 122233012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).