N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

C21H28N4O5 — CID 166375312

IUPACN-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC[C@@H](C)N(C(=O)[C@@H]3C[C@H]3C3CC3)C2)C1=O
InChIInChI=1S/C21H28N4O5/c1-3-8-23-19(28)20(29)25(21(23)30)11-17(26)22-14-7-4-12(2)24(10-14)18(27)16-9-15(16)13-5-6-13/h3,12-16H,1,4-11H2,2H3,(H,22,26)/t12-,14-,15+,16-/m1/s1
InChIKeyLVDLCWHDJGZPES-DMRZNYOFSA-N
MW416.48 g/mol
LogP0.50
Rot. Bonds7

About N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (PubChem CID 166375312) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
PubChem CID166375312
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC[C@@H](C)N(C(=O)[C@@H]3C[C@H]3C3CC3)C2)C1=O
InChIInChI=1S/C21H28N4O5/c1-3-8-23-19(28)20(29)25(21(23)30)11-17(26)22-14-7-4-12(2)24(10-14)18(27)16-9-15(16)13-5-6-13/h3,12-16H,1,4-11H2,2H3,(H,22,26)/t12-,14-,15+,16-/m1/s1
InChIKeyLVDLCWHDJGZPES-DMRZNYOFSA-N
XLogP0.50
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The IUPAC name of N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (CID 166375312) is N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC[C@@H](C)N(C(=O)[C@@H]3C[C@H]3C3CC3)C2)C1=O.
What is the InChIKey of N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The InChIKey is LVDLCWHDJGZPES-DMRZNYOFSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-3-8-23-19(28)20(29)25(21(23)30)11-17(26)22-14-7-4-12(2)24(10-14)18(27)16-9-15(16)13-5-6-13/h3,12-16H,1,4-11H2,2H3,(H,22,26)/t12-,14-,15+,16-/m1/s1.
What are the key properties of N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide has a molecular weight of 416.48 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R)-1-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]-6-methylpiperidin-3-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 166375312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).