5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide

C21H33N3O4 — CID 95216293

IUPAC5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide
SMILESCNC(=O)c1ccc(CNC[C@@]2(O)CCCN(CCC3CCCCC3)C2=O)o1
InChIInChI=1S/C21H33N3O4/c1-22-19(25)18-9-8-17(28-18)14-23-15-21(27)11-5-12-24(20(21)26)13-10-16-6-3-2-4-7-16/h8-9,16,23,27H,2-7,10-15H2,1H3,(H,22,25)/t21-/m0/s1
InChIKeyCBQUEXYUBJRQFX-NRFANRHFSA-N
MW391.51 g/mol
LogP2.05
Rot. Bonds8

About 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide

5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide (PubChem CID 95216293) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide
PubChem CID95216293
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide
SMILESCNC(=O)c1ccc(CNC[C@@]2(O)CCCN(CCC3CCCCC3)C2=O)o1
InChIInChI=1S/C21H33N3O4/c1-22-19(25)18-9-8-17(28-18)14-23-15-21(27)11-5-12-24(20(21)26)13-10-16-6-3-2-4-7-16/h8-9,16,23,27H,2-7,10-15H2,1H3,(H,22,25)/t21-/m0/s1
InChIKeyCBQUEXYUBJRQFX-NRFANRHFSA-N
XLogP2.05
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide (CID 95216293) is 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide is CNC(=O)c1ccc(CNC[C@@]2(O)CCCN(CCC3CCCCC3)C2=O)o1.
What is the InChIKey of 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide?
The InChIKey is CBQUEXYUBJRQFX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-22-19(25)18-9-8-17(28-18)14-23-15-21(27)11-5-12-24(20(21)26)13-10-16-6-3-2-4-7-16/h8-9,16,23,27H,2-7,10-15H2,1H3,(H,22,25)/t21-/m0/s1.
What are the key properties of 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide?
5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methylamino]methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 95216293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).