(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C18H24N2O4 — CID 165418413

IUPAC(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccccc1OCCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C18H24N2O4/c1-13-17(21)20-10-5-7-14(20)18(22)19(13)11-6-12-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeySQFKAFNIFQFCFE-UONOGXRCSA-N
MW332.40 g/mol
LogP1.69
Rot. Bonds6

About (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165418413) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165418413
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccccc1OCCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C
InChIInChI=1S/C18H24N2O4/c1-13-17(21)20-10-5-7-14(20)18(22)19(13)11-6-12-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeySQFKAFNIFQFCFE-UONOGXRCSA-N
XLogP1.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (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) is (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccccc1OCCCN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C.
What is the InChIKey of (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is SQFKAFNIFQFCFE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-17(21)20-10-5-7-14(20)18(22)19(13)11-6-12-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 332.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165418413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).