methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H28N6O6S — CID 167981071

IUPACmethyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2nnc3c(=O)n(C4CC4)ccn23)CC1
InChIInChI=1S/C24H28N6O6S/c1-36-24(33)18-4-2-3-5-19(18)37(34,35)28-12-9-16(10-13-28)22(31)25-11-8-20-26-27-21-23(32)29(17-6-7-17)14-15-30(20)21/h2-5,14-17H,6-13H2,1H3,(H,25,31)
InChIKeySLLOUORJHRECEB-UHFFFAOYSA-N
MW528.59 g/mol
LogP0.77
Rot. Bonds8

About methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 167981071) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID167981071
Molecular FormulaC24H28N6O6S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC Namemethyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2nnc3c(=O)n(C4CC4)ccn23)CC1
InChIInChI=1S/C24H28N6O6S/c1-36-24(33)18-4-2-3-5-19(18)37(34,35)28-12-9-16(10-13-28)22(31)25-11-8-20-26-27-21-23(32)29(17-6-7-17)14-15-30(20)21/h2-5,14-17H,6-13H2,1H3,(H,25,31)
InChIKeySLLOUORJHRECEB-UHFFFAOYSA-N
XLogP0.77
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(benzenesulfonyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperidine-4-carboxamide
CID 134014213
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
1-(2-carbamoylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 8531440
methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55725962
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 167981071) is methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2nnc3c(=O)n(C4CC4)ccn23)CC1.
What is the InChIKey of methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is SLLOUORJHRECEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O6S/c1-36-24(33)18-4-2-3-5-19(18)37(34,35)28-12-9-16(10-13-28)22(31)25-11-8-20-26-27-21-23(32)29(17-6-7-17)14-15-30(20)21/h2-5,14-17H,6-13H2,1H3,(H,25,31).
What are the key properties of methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 528.59 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 167981071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).