[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C21H25N3O4 — CID 29244219

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H25N3O4/c1-15-7-5-6-10-17(15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,17H,5-7,10,13-14H2,1H3,(H,22,25)/t15-,17+/m0/s1
InChIKeyMENCZOYDEIFXBY-DOTOQJQBSA-N
MW383.45 g/mol
LogP2.14
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 29244219) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID29244219
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H25N3O4/c1-15-7-5-6-10-17(15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,17H,5-7,10,13-14H2,1H3,(H,22,25)/t15-,17+/m0/s1
InChIKeyMENCZOYDEIFXBY-DOTOQJQBSA-N
XLogP2.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734800
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616747
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
N-[2-(aminomethyl)cyclohexyl]-1-benzyl-6-oxopyridazine-3-carboxamide
CID 119612211
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
[2-(cyclopentylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080249
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557518

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 29244219) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is MENCZOYDEIFXBY-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-7-5-6-10-17(15)22-19(25)14-28-21(27)18-11-12-20(26)24(23-18)13-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,17H,5-7,10,13-14H2,1H3,(H,22,25)/t15-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 29244219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).