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

C17H26ClN5O3 — CID 164598987

IUPACtert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-7-5-11(6-8-23)10-20-12-9-13(18)21-22-14(12)15(24)19-4/h9,11H,5-8,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyHUUATIXELATMJV-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.55
Rot. Bonds4

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

tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 164598987) has the molecular formula C17H26ClN5O3 and a molecular weight of 383.88 g/mol. Its IUPAC name is tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID164598987
Molecular FormulaC17H26ClN5O3
Molecular Weight383.88 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-7-5-11(6-8-23)10-20-12-9-13(18)21-22-14(12)15(24)19-4/h9,11H,5-8,10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyHUUATIXELATMJV-UHFFFAOYSA-N
XLogP2.55
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[[[6-chloro-3-(ethylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164599385
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 172737392
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 172815016
6-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 164599044
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 164598987) is tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate is CNC(=O)c1nnc(Cl)cc1NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HUUATIXELATMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O3/c1-17(2,3)26-16(25)23-7-5-11(6-8-23)10-20-12-9-13(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 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164598987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).