N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide

C18H30N4O4 — CID 125418447

IUPACN-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C18H30N4O4/c1-12(2)17(26)20-7-14-6-15(24)8-22(14)18(9-20)10-21(11-18)16(25)4-5-19-13(3)23/h12,14-15,24H,4-11H2,1-3H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyTUMMEYYMLXBGNT-LSDHHAIUSA-N
MW366.46 g/mol
LogP-0.97
Rot. Bonds4

About N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide

N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide (PubChem CID 125418447) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide
PubChem CID125418447
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC NameN-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C18H30N4O4/c1-12(2)17(26)20-7-14-6-15(24)8-22(14)18(9-20)10-21(11-18)16(25)4-5-19-13(3)23/h12,14-15,24H,4-11H2,1-3H3,(H,19,23)/t14-,15+/m0/s1
InChIKeyTUMMEYYMLXBGNT-LSDHHAIUSA-N
XLogP-0.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416790
1-[(7R,8aR)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417817
1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417519
1-[(7R,8aS)-1'-(1-acetylpiperidin-4-yl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418557
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418774
N-[3-[(7R,8aR)-7-hydroxy-1'-(pyridine-3-carbonyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416795
N-[3-(3-hydroxyazetidin-1-yl)-3-oxopropyl]acetamide
CID 63107332
1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
CID 125417785
1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125417832
1-(1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-2-phenylethanone
CID 162822732
1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125417238
N-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 112627417

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide (CID 125418447) is N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12.
What is the InChIKey of N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide?
The InChIKey is TUMMEYYMLXBGNT-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-12(2)17(26)20-7-14-6-15(24)8-22(14)18(9-20)10-21(11-18)16(25)4-5-19-13(3)23/h12,14-15,24H,4-11H2,1-3H3,(H,19,23)/t14-,15+/m0/s1.
What are the key properties of N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide?
N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide has a molecular weight of 366.46 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 125418447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).