propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate

C26H38N6O5 — CID 166853117

IUPACpropan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)C1CCC(Nc2nc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)c[nH]c2=O)CC1
InChIInChI=1S/C26H38N6O5/c1-16(2)37-25(34)17-9-11-18(12-10-17)29-23-24(33)27-14-21(30-23)20-13-28-32(4)22(20)15-36-26(35)31(3)19-7-5-6-8-19/h13-14,16-19H,5-12,15H2,1-4H3,(H,27,33)(H,29,30)
InChIKeyLNAOUHLXRVLARH-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.60
Rot. Bonds8

About propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate

propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate (PubChem CID 166853117) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate
PubChem CID166853117
Molecular FormulaC26H38N6O5
Molecular Weight514.63 g/mol
Exact Mass514.29
IUPAC Namepropan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)C1CCC(Nc2nc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)c[nH]c2=O)CC1
InChIInChI=1S/C26H38N6O5/c1-16(2)37-25(34)17-9-11-18(12-10-17)29-23-24(33)27-14-21(30-23)20-13-28-32(4)22(20)15-36-26(35)31(3)19-7-5-6-8-19/h13-14,16-19H,5-12,15H2,1-4H3,(H,27,33)(H,29,30)
InChIKeyLNAOUHLXRVLARH-UHFFFAOYSA-N
XLogP3.60
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate (CID 166853117) is propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate is CC(C)OC(=O)C1CCC(Nc2nc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)c[nH]c2=O)CC1.
What is the InChIKey of propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is LNAOUHLXRVLARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-16(2)37-25(34)17-9-11-18(12-10-17)29-23-24(33)27-14-21(30-23)20-13-28-32(4)22(20)15-36-26(35)31(3)19-7-5-6-8-19/h13-14,16-19H,5-12,15H2,1-4H3,(H,27,33)(H,29,30).
What are the key properties of propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate?
propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 166853117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).