tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate

C19H26ClN3O2 — CID 160651374

IUPACtert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC1(CC1CCc1ccc(Cl)nn1)C2
InChIInChI=1S/C19H26ClN3O2/c1-17(2,3)25-16(24)23-11-18(12-23)9-19(10-18)8-13(19)4-5-14-6-7-15(20)22-21-14/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyRKLSIYMXTIMPQP-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate

tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate (PubChem CID 160651374) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate
PubChem CID160651374
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Nametert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC1(CC1CCc1ccc(Cl)nn1)C2
InChIInChI=1S/C19H26ClN3O2/c1-17(2,3)25-16(24)23-11-18(12-23)9-19(10-18)8-13(19)4-5-14-6-7-15(20)22-21-14/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyRKLSIYMXTIMPQP-UHFFFAOYSA-N
XLogP4.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 129408071
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97172108
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158280915
tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196718
tert-butyl 3-[(6-chloropyridazin-3-yl)amino]azetidine-1-carboxylate
CID 146078205
tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 176919888
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 2-methoxy-8-azadispiro[3.1.36.14]decane-8-carboxylate
CID 167742184
tert-butyl (5R)-5-amino-7,7-difluoro-2-azaspiro[3.4]octane-2-carboxylate
CID 170898194
tert-butyl 4-[(6-chloropyridazin-3-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate (CID 160651374) is tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CC1(CC1CCc1ccc(Cl)nn1)C2.
What is the InChIKey of tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate?
The InChIKey is RKLSIYMXTIMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-17(2,3)25-16(24)23-11-18(12-23)9-19(10-18)8-13(19)4-5-14-6-7-15(20)22-21-14/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate?
tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate is sourced from PubChem (CID 160651374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).