(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

C18H33N3O2 — CID 125417865

IUPAC(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESCC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H33N3O2/c1-14(2)8-19-9-16-7-17(22)10-21(16)18(11-19)12-20(13-18)15-3-5-23-6-4-15/h14-17,22H,3-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNGMSNDAYWVZSDB-DLBZAZTESA-N
MW323.48 g/mol
LogP0.63
Rot. Bonds3

About (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (PubChem CID 125417865) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.

Molecular Properties

Compound Name(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
PubChem CID125417865
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESCC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2
InChIInChI=1S/C18H33N3O2/c1-14(2)8-19-9-16-7-17(22)10-21(16)18(11-19)12-20(13-18)15-3-5-23-6-4-15/h14-17,22H,3-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyNGMSNDAYWVZSDB-DLBZAZTESA-N
XLogP0.63
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The IUPAC name of (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (CID 125417865) is (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.
What is the SMILES notation for (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The canonical SMILES for (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2.
What is the InChIKey of (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The InChIKey is NGMSNDAYWVZSDB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H33N3O2/c1-14(2)8-19-9-16-7-17(22)10-21(16)18(11-19)12-20(13-18)15-3-5-23-6-4-15/h14-17,22H,3-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol has a molecular weight of 323.48 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is sourced from PubChem (CID 125417865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).