(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H24N4O2 — CID 138383366

IUPAC(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(-n2ccnc2CN2C[C@@H]3CCCN3C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H24N4O2/c1-14-19(24)23-10-3-4-16(23)12-21(14)13-18-20-9-11-22(18)15-5-7-17(25-2)8-6-15/h5-9,11,14,16H,3-4,10,12-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyFSFBTRVEHYKWGD-ZBFHGGJFSA-N
MW340.43 g/mol
LogP2.08
Rot. Bonds4

About (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 138383366) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID138383366
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(-n2ccnc2CN2C[C@@H]3CCCN3C(=O)[C@H]2C)cc1
InChIInChI=1S/C19H24N4O2/c1-14-19(24)23-10-3-4-16(23)12-21(14)13-18-20-9-11-22(18)15-5-7-17(25-2)8-6-15/h5-9,11,14,16H,3-4,10,12-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyFSFBTRVEHYKWGD-ZBFHGGJFSA-N
XLogP2.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 138383366) is (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(-n2ccnc2CN2C[C@@H]3CCCN3C(=O)[C@H]2C)cc1.
What is the InChIKey of (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is FSFBTRVEHYKWGD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-14-19(24)23-10-3-4-16(23)12-21(14)13-18-20-9-11-22(18)15-5-7-17(25-2)8-6-15/h5-9,11,14,16H,3-4,10,12-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 340.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 138383366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).