tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile

C24H39N5O2Si — CID 67376602

IUPACtert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile
SMILESCOc1c(C#N)nnc2ccccc12.C[C@@H]1CNC[C@H](C)N1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H32N2OSi.C10H7N3O/c1-12-10-15-11-13(2)16(12)8-9-17-18(6,7)14(3,4)5;1-14-10-7-4-2-3-5-8(7)12-13-9(10)6-11/h12-13,15H,8-11H2,1-7H3;2-5H,1H3/t12-,13+;
InChIKeyTUSDQSDGENCYAC-OEEJBDNKSA-N
MW457.70 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile

tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile (PubChem CID 67376602) has the molecular formula C24H39N5O2Si and a molecular weight of 457.70 g/mol. Its IUPAC name is tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile
PubChem CID67376602
Molecular FormulaC24H39N5O2Si
Molecular Weight457.70 g/mol
Exact Mass457.29
IUPAC Nametert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile
SMILESCOc1c(C#N)nnc2ccccc12.C[C@@H]1CNC[C@H](C)N1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H32N2OSi.C10H7N3O/c1-12-10-15-11-13(2)16(12)8-9-17-18(6,7)14(3,4)5;1-14-10-7-4-2-3-5-8(7)12-13-9(10)6-11/h12-13,15H,8-11H2,1-7H3;2-5H,1H3/t12-,13+;
InChIKeyTUSDQSDGENCYAC-OEEJBDNKSA-N
XLogP4.20
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile?
The IUPAC name of tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile (CID 67376602) is tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile.
What is the SMILES notation for tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile?
The canonical SMILES for tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile is COc1c(C#N)nnc2ccccc12.C[C@@H]1CNC[C@H](C)N1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile?
The InChIKey is TUSDQSDGENCYAC-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H32N2OSi.C10H7N3O/c1-12-10-15-11-13(2)16(12)8-9-17-18(6,7)14(3,4)5;1-14-10-7-4-2-3-5-8(7)12-13-9(10)6-11/h12-13,15H,8-11H2,1-7H3;2-5H,1H3/t12-,13+;.
What are the key properties of tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile?
tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile has a molecular weight of 457.70 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethoxy]-dimethylsilane;4-methoxycinnoline-3-carbonitrile is sourced from PubChem (CID 67376602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).