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

C20H34N4O3 — CID 125418557

IUPAC1-[(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
SMILESCC(=O)N1CCC(N2CC3(CN(C(=O)C(C)C)C[C@@H]4C[C@@H](O)CN43)C2)CC1
InChIInChI=1S/C20H34N4O3/c1-14(2)19(27)22-9-17-8-18(26)10-24(17)20(11-22)12-23(13-20)16-4-6-21(7-5-16)15(3)25/h14,16-18,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyVFXUFXCTJUCTOX-ZWKOTPCHSA-N
MW378.52 g/mol
LogP-0.01
Rot. Bonds2

About 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

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 (PubChem CID 125418557) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID125418557
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name1-[(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
SMILESCC(=O)N1CCC(N2CC3(CN(C(=O)C(C)C)C[C@@H]4C[C@@H](O)CN43)C2)CC1
InChIInChI=1S/C20H34N4O3/c1-14(2)19(27)22-9-17-8-18(26)10-24(17)20(11-22)12-23(13-20)16-4-6-21(7-5-16)15(3)25/h14,16-18,26H,4-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyVFXUFXCTJUCTOX-ZWKOTPCHSA-N
XLogP-0.01
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(N2CC3(CN(C(=O)C(C)C)C[C@@H]4C[C@@H](O)CN43)C2)CC1.
What is the InChIKey of 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?
The InChIKey is VFXUFXCTJUCTOX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-14(2)19(27)22-9-17-8-18(26)10-24(17)20(11-22)12-23(13-20)16-4-6-21(7-5-16)15(3)25/h14,16-18,26H,4-13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 378.52 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125418557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).