tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C17H26N4O2 — CID 123805890

IUPACtert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H26N4O2/c1-5-12-6-9-15(19-18-12)20-10-13-7-8-14(11-20)21(13)16(22)23-17(2,3)4/h6,9,13-14H,5,7-8,10-11H2,1-4H3
InChIKeyKCTKEOAXJXFBBL-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123805890) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123805890
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H26N4O2/c1-5-12-6-9-15(19-18-12)20-10-13-7-8-14(11-20)21(13)16(22)23-17(2,3)4/h6,9,13-14H,5,7-8,10-11H2,1-4H3
InChIKeyKCTKEOAXJXFBBL-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 123805890) is tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1ccc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KCTKEOAXJXFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-5-12-6-9-15(19-18-12)20-10-13-7-8-14(11-20)21(13)16(22)23-17(2,3)4/h6,9,13-14H,5,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-ethylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123805890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).