1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C20H32N4O4 — CID 162910376

IUPAC1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)CN2C2(CN(C3CCN(C(C)=O)CC3)C2)C1=O
InChIInChI=1S/C20H32N4O4/c1-3-4-7-23-18(27)17-10-16(26)11-24(17)20(19(23)28)12-22(13-20)15-5-8-21(9-6-15)14(2)25/h15-17,26H,3-13H2,1-2H3
InChIKeyDULNCHWLAGNNNM-UHFFFAOYSA-N
MW392.50 g/mol
LogP-0.34
Rot. Bonds4

About 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 162910376) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID162910376
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)C2CC(O)CN2C2(CN(C3CCN(C(C)=O)CC3)C2)C1=O
InChIInChI=1S/C20H32N4O4/c1-3-4-7-23-18(27)17-10-16(26)11-24(17)20(19(23)28)12-22(13-20)15-5-8-21(9-6-15)14(2)25/h15-17,26H,3-13H2,1-2H3
InChIKeyDULNCHWLAGNNNM-UHFFFAOYSA-N
XLogP-0.34
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792655
1'-cyclohexyl-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792557
(7R,8aS)-2-butyl-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609320
2-butyl-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792654
(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100612709
methyl 2-(7-hydroxy-1,3-dioxo-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)acetate
CID 162960595
1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162980193
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
methyl 2-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]acetate
CID 162911964
(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613682
2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162943218
(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613555

Frequently Asked Questions

What is the IUPAC name of 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 162910376) is 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CCCCN1C(=O)C2CC(O)CN2C2(CN(C3CCN(C(C)=O)CC3)C2)C1=O.
What is the InChIKey of 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is DULNCHWLAGNNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-3-4-7-23-18(27)17-10-16(26)11-24(17)20(19(23)28)12-22(13-20)15-5-8-21(9-6-15)14(2)25/h15-17,26H,3-13H2,1-2H3.
What are the key properties of 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 392.50 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 162910376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).