2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile

C19H27N5O4Si — CID 156862807

IUPAC2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile
SMILESC[Si](C)(C)CCOCN1C(=O)COc2ccc(N3CC(NCC#N)CC3=O)nc21
InChIInChI=1S/C19H27N5O4Si/c1-29(2,3)9-8-27-13-24-18(26)12-28-15-4-5-16(22-19(15)24)23-11-14(10-17(23)25)21-7-6-20/h4-5,14,21H,7-13H2,1-3H3
InChIKeyRSRLTMJFIPFEMB-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.34
Rot. Bonds8

About 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile

2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 156862807) has the molecular formula C19H27N5O4Si and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile
PubChem CID156862807
Molecular FormulaC19H27N5O4Si
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile
SMILESC[Si](C)(C)CCOCN1C(=O)COc2ccc(N3CC(NCC#N)CC3=O)nc21
InChIInChI=1S/C19H27N5O4Si/c1-29(2,3)9-8-27-13-24-18(26)12-28-15-4-5-16(22-19(15)24)23-11-14(10-17(23)25)21-7-6-20/h4-5,14,21H,7-13H2,1-3H3
InChIKeyRSRLTMJFIPFEMB-UHFFFAOYSA-N
XLogP1.34
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile (CID 156862807) is 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile is C[Si](C)(C)CCOCN1C(=O)COc2ccc(N3CC(NCC#N)CC3=O)nc21.
What is the InChIKey of 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is RSRLTMJFIPFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4Si/c1-29(2,3)9-8-27-13-24-18(26)12-28-15-4-5-16(22-19(15)24)23-11-14(10-17(23)25)21-7-6-20/h4-5,14,21H,7-13H2,1-3H3.
What are the key properties of 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile?
2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 417.54 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-1-[3-oxo-4-(2-trimethylsilylethoxymethyl)pyrido[3,2-b][1,4]oxazin-6-yl]pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 156862807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).