tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

C21H32ClN5O4 — CID 172815016

IUPACtert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCC2CCCC2)C1
InChIInChI=1S/C21H32ClN5O4/c1-21(2,3)31-20(29)27-8-9-30-15(13-27)12-23-16-10-17(22)25-26-18(16)19(28)24-11-14-6-4-5-7-14/h10,14-15H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,28)
InChIKeySRRIHSMUCUQJKQ-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 172815016) has the molecular formula C21H32ClN5O4 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID172815016
Molecular FormulaC21H32ClN5O4
Molecular Weight453.97 g/mol
Exact Mass453.21
IUPAC Nametert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCC2CCCC2)C1
InChIInChI=1S/C21H32ClN5O4/c1-21(2,3)31-20(29)27-8-9-30-15(13-27)12-23-16-10-17(22)25-26-18(16)19(28)24-11-14-6-4-5-7-14/h10,14-15H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,28)
InChIKeySRRIHSMUCUQJKQ-UHFFFAOYSA-N
XLogP3.10
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959
tert-butyl 2-[[(6-chloro-3-formyloxypyridazin-4-yl)amino]methyl]morpholine-4-carboxylate
CID 164942076
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-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 59510500
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 172815016) is tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CNc2cc(Cl)nnc2C(=O)NCC2CCCC2)C1.
What is the InChIKey of tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is SRRIHSMUCUQJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O4/c1-21(2,3)31-20(29)27-8-9-30-15(13-27)12-23-16-10-17(22)25-26-18(16)19(28)24-11-14-6-4-5-7-14/h10,14-15H,4-9,11-13H2,1-3H3,(H,23,25)(H,24,28).
What are the key properties of tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[6-chloro-3-(cyclopentylmethylcarbamoyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 172815016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).