(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C22H29N5O4 — CID 172884398

IUPAC(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1ccc(-c2nnc(C[C@@H]3CNC(=O)[C@@H]4C[C@H](NC5CCOCC5)CN34)o2)cc1
InChIInChI=1S/C22H29N5O4/c1-29-18-4-2-14(3-5-18)22-26-25-20(31-22)11-17-12-23-21(28)19-10-16(13-27(17)19)24-15-6-8-30-9-7-15/h2-5,15-17,19,24H,6-13H2,1H3,(H,23,28)/t16-,17+,19-/m0/s1
InChIKeyUPKOLDIYVFCDRL-SCTDSRPQSA-N
MW427.51 g/mol
LogP1.00
Rot. Bonds6

About (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 172884398) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID172884398
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1ccc(-c2nnc(C[C@@H]3CNC(=O)[C@@H]4C[C@H](NC5CCOCC5)CN34)o2)cc1
InChIInChI=1S/C22H29N5O4/c1-29-18-4-2-14(3-5-18)22-26-25-20(31-22)11-17-12-23-21(28)19-10-16(13-27(17)19)24-15-6-8-30-9-7-15/h2-5,15-17,19,24H,6-13H2,1H3,(H,23,28)/t16-,17+,19-/m0/s1
InChIKeyUPKOLDIYVFCDRL-SCTDSRPQSA-N
XLogP1.00
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 172884398) is (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is COc1ccc(-c2nnc(C[C@@H]3CNC(=O)[C@@H]4C[C@H](NC5CCOCC5)CN34)o2)cc1.
What is the InChIKey of (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is UPKOLDIYVFCDRL-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-29-18-4-2-14(3-5-18)22-26-25-20(31-22)11-17-12-23-21(28)19-10-16(13-27(17)19)24-15-6-8-30-9-7-15/h2-5,15-17,19,24H,6-13H2,1H3,(H,23,28)/t16-,17+,19-/m0/s1.
What are the key properties of (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 427.51 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8aS)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-7-(oxan-4-ylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 172884398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).