(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C20H22N2O2 — CID 137344097

IUPAC(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-14-20(24)21-10-4-7-18(21)13-22(14)19(23)12-15-8-9-16-5-2-3-6-17(16)11-15/h2-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyGCPHGNLTVKRAIE-KBXCAEBGSA-N
MW322.41 g/mol
LogP2.60
Rot. Bonds2

About (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137344097) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137344097
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C20H22N2O2/c1-14-20(24)21-10-4-7-18(21)13-22(14)19(23)12-15-8-9-16-5-2-3-6-17(16)11-15/h2-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,1H3/t14-,18+/m0/s1
InChIKeyGCPHGNLTVKRAIE-KBXCAEBGSA-N
XLogP2.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337538
(3R,8aR)-2-[2-(3-methoxyphenoxy)acetyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342125
(3S,8aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137338781
(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
6-[1-(2-naphthalen-2-ylacetyl)pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 110114866
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137344097) is (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is C[C@H]1C(=O)N2CCC[C@@H]2CN1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is GCPHGNLTVKRAIE-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-20(24)21-10-4-7-18(21)13-22(14)19(23)12-15-8-9-16-5-2-3-6-17(16)11-15/h2-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,1H3/t14-,18+/m0/s1.
What are the key properties of (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 322.41 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-methyl-2-(2-naphthalen-2-ylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137344097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).