1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide

C26H39N3O6S — CID 69311778

IUPAC1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide
SMILESCC(C)COCCC(=O)NC1(C(=O)NC2CCN(c3ccccc3S(C)(=O)=O)CC2=O)CCCCC1
InChIInChI=1S/C26H39N3O6S/c1-19(2)18-35-16-12-24(31)28-26(13-7-4-8-14-26)25(32)27-20-11-15-29(17-22(20)30)21-9-5-6-10-23(21)36(3,33)34/h5-6,9-10,19-20H,4,7-8,11-18H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyFXRMLMAGTKSXRL-UHFFFAOYSA-N
MW521.68 g/mol
LogP2.24
Rot. Bonds10

About 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide

1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide (PubChem CID 69311778) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide
PubChem CID69311778
Molecular FormulaC26H39N3O6S
Molecular Weight521.68 g/mol
Exact Mass521.26
IUPAC Name1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide
SMILESCC(C)COCCC(=O)NC1(C(=O)NC2CCN(c3ccccc3S(C)(=O)=O)CC2=O)CCCCC1
InChIInChI=1S/C26H39N3O6S/c1-19(2)18-35-16-12-24(31)28-26(13-7-4-8-14-26)25(32)27-20-11-15-29(17-22(20)30)21-9-5-6-10-23(21)36(3,33)34/h5-6,9-10,19-20H,4,7-8,11-18H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyFXRMLMAGTKSXRL-UHFFFAOYSA-N
XLogP2.24
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide (CID 69311778) is 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide is CC(C)COCCC(=O)NC1(C(=O)NC2CCN(c3ccccc3S(C)(=O)=O)CC2=O)CCCCC1.
What is the InChIKey of 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is FXRMLMAGTKSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-19(2)18-35-16-12-24(31)28-26(13-7-4-8-14-26)25(32)27-20-11-15-29(17-22(20)30)21-9-5-6-10-23(21)36(3,33)34/h5-6,9-10,19-20H,4,7-8,11-18H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide?
1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 521.68 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)propanoylamino]-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69311778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).