acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride — IUPAC name, SMILES, InChIKey & properties

Name: acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride

acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride (PubChem CID 162130680) has the molecular formula C74H117Cl2FI2N12O8Si and a molecular weight of 1674.62 g/mol. Its IUPAC name is acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride.

Molecular Properties

Compound Name	acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride
PubChem CID	162130680
Molecular Formula	C74H117Cl2FI2N12O8Si
Molecular Weight	1674.62 g/mol
Exact Mass	1672.63
IUPAC Name	acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride
SMILES	C.C.C.C#Cc1ccc(N2CC3CC(CN(C(C)=O)C3)C2)nc1.C1NCC2CNCC1C2.CC(=O)OC(C)=O.CC(C)(C)OC=O.CC(C)(C)OC=O.C[Si](C)(C)C#Cc1ccc(N2CC3CNCC(C3)C2)nc1.Cl.Cl.Fc1ccc(I)cn1.Ic1ccc(N2CC3CNCC(C3)C2)nc1
InChI	InChI=1S/C17H25N3Si.C16H19N3O.C12H16IN3.C7H14N2.C5H3FIN.2C5H10O2.C4H6O3.3CH4.2ClH/c1-21(2,3)7-6-14-4-5-17(19-11-14)20-12-15-8-16(13-20)10-18-9-15;1-3-13-4-5-16(17-7-13)19-10-14-6-15(11-19)9-18(8-14)12(2)20;13-11-1-2-12(15-6-11)16-7-9-3-10(8-16)5-14-4-9;1-6-2-8-4-7(1)5-9-3-6;6-5-2-1-4(7)3-8-5;21-5(2,3)7-4-6;1-3(5)7-4(2)6;;;;;/h4-5,11,15-16,18H,8-10,12-13H2,1-3H3;1,4-5,7,14-15H,6,8-11H2,2H3;1-2,6,9-10,14H,3-5,7-8H2;6-9H,1-5H2;1-3H;24H,1-3H3;1-2H3;31H4;21H
InChIKey	SRYMQGVEFDRKHG-UHFFFAOYSA-N
XLogP	11.86
TPSA	225.68 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	5
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.62
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride?

The IUPAC name of acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride (CID 162130680) is acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride.

What is the SMILES notation for acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride?

The canonical SMILES for acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride is C.C.C.C#Cc1ccc(N2CC3CC(CN(C(C)=O)C3)C2)nc1.C1NCC2CNCC1C2.CC(=O)OC(C)=O.CC(C)(C)OC=O.CC(C)(C)OC=O.C[Si](C)(C)C#Cc1ccc(N2CC3CNCC(C3)C2)nc1.Cl.Cl.Fc1ccc(I)cn1.Ic1ccc(N2CC3CNCC(C3)C2)nc1.

What is the InChIKey of acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride?

The InChIKey is SRYMQGVEFDRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3Si.C16H19N3O.C12H16IN3.C7H14N2.C5H3FIN.2C5H10O2.C4H6O3.3CH4.2ClH/c1-21(2,3)7-6-14-4-5-17(19-11-14)20-12-15-8-16(13-20)10-18-9-15;1-3-13-4-5-16(17-7-13)19-10-14-6-15(11-19)9-18(8-14)12(2)20;13-11-1-2-12(15-6-11)16-7-9-3-10(8-16)5-14-4-9;1-6-2-8-4-7(1)5-9-3-6;6-5-2-1-4(7)3-8-5;2*1-5(2,3)7-4-6;1-3(5)7-4(2)6;;;;;/h4-5,11,15-16,18H,8-10,12-13H2,1-3H3;1,4-5,7,14-15H,6,8-11H2,2H3;1-2,6,9-10,14H,3-5,7-8H2;6-9H,1-5H2;1-3H;2*4H,1-3H3;1-2H3;3*1H4;2*1H.

What are the key properties of acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride?

Where does this data come from?

All data for acetyl acetate;bis(tert-butyl formate);3,7-diazabicyclo[3.3.1]nonane;2-[6-(3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-pyridinyl]ethynyl-trimethylsilane;1-[7-(5-ethynyl-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone;2-fluoro-5-iodopyridine;3-(5-iodo-2-pyridinyl)-3,7-diazabicyclo[3.3.1]nonane;methane;dihydrochloride is sourced from PubChem (CID 162130680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).