(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile

C32H45N3O3Si2 — CID 135035827

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile (PubChem CID 135035827) has the molecular formula C32H45N3O3Si2 and a molecular weight of 575.90 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile
• PubChem CID: 135035827
• Molecular Formula: C32H45N3O3Si2
• Molecular Weight: 575.90 g/mol
• Exact Mass: 575.30
• IUPAC Name: (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile
• SMILES: CC[C@](C#N)(O[Si](C)(C)C(C)(C)C)c1cc2n(c(=O)c1CO[Si](C)(C)C(C)(C)C)Cc1cc3ccccc3nc1-2
• InChI: InChI=1S/C32H45N3O3Si2/c1-12-32(21-33,38-40(10,11)31(5,6)7)25-18-27-28-23(17-22-15-13-14-16-26(22)34-28)19-35(27)29(36)24(25)20-37-39(8,9)30(2,3)4/h13-18H,12,19-20H2,1-11H3/t32-/m1/s1
• InChIKey: VXQLTSXRYFCLNK-JGCGQSQUSA-N
• XLogP: 8.10
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.90
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
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 (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile?

The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile (CID 135035827) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile.

What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile?

The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile is CC[C@](C#N)(O[Si](C)(C)C(C)(C)C)c1cc2n(c(=O)c1CO[Si](C)(C)C(C)(C)C)Cc1cc3ccccc3nc1-2.

What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile?

The InChIKey is VXQLTSXRYFCLNK-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H45N3O3Si2/c1-12-32(21-33,38-40(10,11)31(5,6)7)25-18-27-28-23(17-22-15-13-14-16-26(22)34-28)19-35(27)29(36)24(25)20-37-39(8,9)30(2,3)4/h13-18H,12,19-20H2,1-11H3/t32-/m1/s1.

What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile?

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile has a molecular weight of 575.90 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanenitrile is sourced from PubChem (CID 135035827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).