N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide

C17H28N4O3 — CID 54142433

IUPACN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1CC2CCC(=O)N2C1=O
InChIInChI=1S/C17H28N4O3/c1-12-4-3-5-13(2)20(12)9-8-18-15(22)11-19-10-14-6-7-16(23)21(14)17(19)24/h12-14H,3-11H2,1-2H3,(H,18,22)/t12-,13+,14?
InChIKeyOCAGZEOVHNKWAN-PBWFPOADSA-N
MW336.44 g/mol
LogP0.79
Rot. Bonds5

About N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide

N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide (PubChem CID 54142433) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
PubChem CID54142433
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1CC2CCC(=O)N2C1=O
InChIInChI=1S/C17H28N4O3/c1-12-4-3-5-13(2)20(12)9-8-18-15(22)11-19-10-14-6-7-16(23)21(14)17(19)24/h12-14H,3-11H2,1-2H3,(H,18,22)/t12-,13+,14?
InChIKeyOCAGZEOVHNKWAN-PBWFPOADSA-N
XLogP0.79
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The IUPAC name of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide (CID 54142433) is N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide.
What is the SMILES notation for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The canonical SMILES for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide is C[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1CC2CCC(=O)N2C1=O.
What is the InChIKey of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
The InChIKey is OCAGZEOVHNKWAN-PBWFPOADSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12-4-3-5-13(2)20(12)9-8-18-15(22)11-19-10-14-6-7-16(23)21(14)17(19)24/h12-14H,3-11H2,1-2H3,(H,18,22)/t12-,13+,14?.
What are the key properties of N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide?
N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide has a molecular weight of 336.44 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-(3,5-dioxo-1,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetamide is sourced from PubChem (CID 54142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).