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

C20H27N5O4 — CID 125416795

IUPACN-[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
SMILESCC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C20H27N5O4/c1-14(26)22-6-4-18(28)23-9-16-7-17(27)10-25(16)20(11-23)12-24(13-20)19(29)15-3-2-5-21-8-15/h2-3,5,8,16-17,27H,4,6-7,9-13H2,1H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyAHBVOQQLHQRDPZ-IAGOWNOFSA-N
MW401.47 g/mol
LogP-0.92
Rot. Bonds4

About 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

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 (PubChem CID 125416795) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID125416795
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-[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
SMILESCC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C20H27N5O4/c1-14(26)22-6-4-18(28)23-9-16-7-17(27)10-25(16)20(11-23)12-24(13-20)19(29)15-3-2-5-21-8-15/h2-3,5,8,16-17,27H,4,6-7,9-13H2,1H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyAHBVOQQLHQRDPZ-IAGOWNOFSA-N
XLogP-0.92
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418475
(7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-pyridin-3-ylmethanone
CID 162913241
[(7R,8aS)-7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418609
[7-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162908514
[1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162839422
[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125417793
[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162800115
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
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
CID 86242952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2.
What is the InChIKey of 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?
The InChIKey is AHBVOQQLHQRDPZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-14(26)22-6-4-18(28)23-9-16-7-17(27)10-25(16)20(11-23)12-24(13-20)19(29)15-3-2-5-21-8-15/h2-3,5,8,16-17,27H,4,6-7,9-13H2,1H3,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.47 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125416795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).