tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate

C17H26ClN5O3 — CID 164599396

IUPACtert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-8-6-5-7-11(10-23)20-12-9-13(18)21-22-14(12)15(24)19-4/h9,11H,5-8,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyDZJHJXQWBQZHJQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate

tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate (PubChem CID 164599396) has the molecular formula C17H26ClN5O3 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
PubChem CID164599396
Molecular FormulaC17H26ClN5O3
Molecular Weight383.88 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-8-6-5-7-11(10-23)20-12-9-13(18)21-22-14(12)15(24)19-4/h9,11H,5-8,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyDZJHJXQWBQZHJQ-UHFFFAOYSA-N
XLogP2.69
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 172815016
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 172737392
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164599385
tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate
CID 176909060
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate (CID 164599396) is tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate is CNC(=O)c1nnc(Cl)cc1NC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate?
The InChIKey is DZJHJXQWBQZHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-8-6-5-7-11(10-23)20-12-9-13(18)21-22-14(12)15(24)19-4/h9,11H,5-8,10H2,1-4H3,(H,19,24)(H,20,21).
What are the key properties of tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate?
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 164599396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).