(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C18H24N2O3 — CID 165421867

IUPAC(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1cccc(OCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C)c1C
InChIInChI=1S/C18H24N2O3/c1-12-6-4-8-16(13(12)2)23-11-10-19-14(3)17(21)20-9-5-7-15(20)18(19)22/h4,6,8,14-15H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyDAHYNLJVWWUXEN-GJZGRUSLSA-N
MW316.40 g/mol
LogP1.90
Rot. Bonds4

About (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165421867) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165421867
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1cccc(OCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C)c1C
InChIInChI=1S/C18H24N2O3/c1-12-6-4-8-16(13(12)2)23-11-10-19-14(3)17(21)20-9-5-7-15(20)18(19)22/h4,6,8,14-15H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyDAHYNLJVWWUXEN-GJZGRUSLSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418413
(3S,8aS)-3-methyl-2-(3-phenoxypropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 164689519
(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426497
(3S,8aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426750
2-hexyl-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944085
1-[3-(2,3-dimethylphenoxy)propyl]piperidin-3-ol
CID 127029872
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
2-[(4-ethylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106900870
2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
4-[1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138387388
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
2-(2,2-dimethylbutyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103465395

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165421867) is (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is Cc1cccc(OCCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2C)c1C.
What is the InChIKey of (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is DAHYNLJVWWUXEN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-6-4-8-16(13(12)2)23-11-10-19-14(3)17(21)20-9-5-7-15(20)18(19)22/h4,6,8,14-15H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 316.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[2-(2,3-dimethylphenoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165421867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).