tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

C24H31ClN4O4 — CID 69044890

IUPACtert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(=O)Nc1ccc(=O)n(C2CCC(CNC(=O)OC(C)(C)C)(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H31ClN4O4/c1-16(30)27-20-8-9-21(31)29(28-20)19-10-12-24(13-11-19,17-6-5-7-18(25)14-17)15-26-22(32)33-23(2,3)4/h5-9,14,19H,10-13,15H2,1-4H3,(H,26,32)(H,27,28,30)
InChIKeyKOAVLTSIXCFGOK-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (PubChem CID 69044890) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
PubChem CID69044890
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Nametert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
SMILESCC(=O)Nc1ccc(=O)n(C2CCC(CNC(=O)OC(C)(C)C)(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C24H31ClN4O4/c1-16(30)27-20-8-9-21(31)29(28-20)19-10-12-24(13-11-19,17-6-5-7-18(25)14-17)15-26-22(32)33-23(2,3)4/h5-9,14,19H,10-13,15H2,1-4H3,(H,26,32)(H,27,28,30)
InChIKeyKOAVLTSIXCFGOK-UHFFFAOYSA-N
XLogP4.43
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
CID 87668985
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[[4-[acetyl(2-phenylethyl)amino]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 69089601
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;tert-butyl N-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
CID 158359792
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate
CID 143705930
tert-butyl N-[[1-(3-chlorophenyl)-4-[cyclopropylmethyl-(5-phenylpyridine-3-carbonyl)amino]cyclohexyl]methyl]carbamate
CID 70295633
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate (CID 69044890) is tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is CC(=O)Nc1ccc(=O)n(C2CCC(CNC(=O)OC(C)(C)C)(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
The InChIKey is KOAVLTSIXCFGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-16(30)27-20-8-9-21(31)29(28-20)19-10-12-24(13-11-19,17-6-5-7-18(25)14-17)15-26-22(32)33-23(2,3)4/h5-9,14,19H,10-13,15H2,1-4H3,(H,26,32)(H,27,28,30).
What are the key properties of tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate has a molecular weight of 474.99 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-acetamido-6-oxopyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69044890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).