(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

C20H31N3O2 — CID 125417868

IUPAC(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESOCCCN1CC2(CN(CCc3ccccc3)C[C@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C20H31N3O2/c24-10-4-8-22-15-20(16-22)14-21(9-7-17-5-2-1-3-6-17)12-18-11-19(25)13-23(18)20/h1-3,5-6,18-19,24-25H,4,7-16H2/t18-,19-/m1/s1
InChIKeyNGUCWUXQWKNELA-RTBURBONSA-N
MW345.49 g/mol
LogP0.42
Rot. Bonds6

About (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (PubChem CID 125417868) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.

Molecular Properties

Compound Name(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
PubChem CID125417868
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESOCCCN1CC2(CN(CCc3ccccc3)C[C@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C20H31N3O2/c24-10-4-8-22-15-20(16-22)14-21(9-7-17-5-2-1-3-6-17)12-18-11-19(25)13-23(18)20/h1-3,5-6,18-19,24-25H,4,7-16H2/t18-,19-/m1/s1
InChIKeyNGUCWUXQWKNELA-RTBURBONSA-N
XLogP0.42
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol with MolForge

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Related Compounds

(7R,8aR)-1',2-bis(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418789
2-(2-phenylethyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162800062
(7R,8aS)-2-(2-phenylethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125417566
2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
(7R,8aR)-2-benzyl-1'-[(2-fluorophenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125416784
1-[(7R,8aS)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 125418692
(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418490
3-[[(7R,8aR)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoic acid
CID 125417135
(7R,8aS)-2-benzyl-1'-[(2-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418448
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]-3-hydroxypropan-1-one
CID 125416802
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

Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The IUPAC name of (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (CID 125417868) is (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.
What is the SMILES notation for (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The canonical SMILES for (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is OCCCN1CC2(CN(CCc3ccccc3)C[C@H]3C[C@@H](O)CN32)C1.
What is the InChIKey of (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The InChIKey is NGUCWUXQWKNELA-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N3O2/c24-10-4-8-22-15-20(16-22)14-21(9-7-17-5-2-1-3-6-17)12-18-11-19(25)13-23(18)20/h1-3,5-6,18-19,24-25H,4,7-16H2/t18-,19-/m1/s1.
What are the key properties of (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
(7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol has a molecular weight of 345.49 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-1'-(3-hydroxypropyl)-2-(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is sourced from PubChem (CID 125417868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).