1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one

C25H40N2OSi2 — CID 139729463

IUPAC1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one
SMILESC[Si](C)(C#CC(=O)C#C[Si](C)(C)CC12CCCN(CC1)C2)CC12CCCN(CC1)C2
InChIInChI=1S/C25H40N2OSi2/c1-29(2,21-24-9-5-13-26(19-24)15-11-24)17-7-23(28)8-18-30(3,4)22-25-10-6-14-27(20-25)16-12-25/h5-6,9-16,19-22H2,1-4H3
InChIKeyJSNKZQATLWNACB-UHFFFAOYSA-N
MW440.78 g/mol
LogP4.03
Rot. Bonds4

About 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one

1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one (PubChem CID 139729463) has the molecular formula C25H40N2OSi2 and a molecular weight of 440.78 g/mol. Its IUPAC name is 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one
PubChem CID139729463
Molecular FormulaC25H40N2OSi2
Molecular Weight440.78 g/mol
Exact Mass440.27
IUPAC Name1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one
SMILESC[Si](C)(C#CC(=O)C#C[Si](C)(C)CC12CCCN(CC1)C2)CC12CCCN(CC1)C2
InChIInChI=1S/C25H40N2OSi2/c1-29(2,21-24-9-5-13-26(19-24)15-11-24)17-7-23(28)8-18-30(3,4)22-25-10-6-14-27(20-25)16-12-25/h5-6,9-16,19-22H2,1-4H3
InChIKeyJSNKZQATLWNACB-UHFFFAOYSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.78
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one with MolForge

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Related Compounds

methyl 2-(1-azabicyclo[3.2.1]octan-5-yl)acetate
CID 19374778
1-azabicyclo[3.2.1]octan-5-ylmethyl carbamate
CID 70091384
2-(1-azabicyclo[3.3.1]nonan-5-yl)acetic acid
CID 125454700
1-azabicyclo[2.2.1]heptan-4-ylmethylurea
CID 170615784
1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
CID 10678310
N-methoxy-N-methyl-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 15663616
1-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 21202810
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-azabicyclo[3.2.1]octane
CID 126839562
2-hydroxy-5-[[(5R)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]methyl]benzoic acid
CID 95874333
4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane
CID 176599508
5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid
CID 19814775
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one (CID 139729463) is 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one is C[Si](C)(C#CC(=O)C#C[Si](C)(C)CC12CCCN(CC1)C2)CC12CCCN(CC1)C2.
What is the InChIKey of 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one?
The InChIKey is JSNKZQATLWNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2OSi2/c1-29(2,21-24-9-5-13-26(19-24)15-11-24)17-7-23(28)8-18-30(3,4)22-25-10-6-14-27(20-25)16-12-25/h5-6,9-16,19-22H2,1-4H3.
What are the key properties of 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one?
1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one has a molecular weight of 440.78 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[1-azabicyclo[3.2.1]octan-5-ylmethyl(dimethyl)silyl]penta-1,4-diyn-3-one is sourced from PubChem (CID 139729463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).