(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H21N3O4 — CID 131696574

IUPAC(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]2C1=O
InChIInChI=1S/C16H21N3O4/c1-17-13(4-3-5-14(17)20)16(22)19-9-11-8-18(6-7-23-2)15(21)12(11)10-19/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyUDNXVVBYADJPRA-NEPJUHHUSA-N
MW319.36 g/mol
LogP-0.44
Rot. Bonds4

About (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131696574) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131696574
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]2C1=O
InChIInChI=1S/C16H21N3O4/c1-17-13(4-3-5-14(17)20)16(22)19-9-11-8-18(6-7-23-2)15(21)12(11)10-19/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyUDNXVVBYADJPRA-NEPJUHHUSA-N
XLogP-0.44
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131696574) is (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UDNXVVBYADJPRA-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-17-13(4-3-5-14(17)20)16(22)19-9-11-8-18(6-7-23-2)15(21)12(11)10-19/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 319.36 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-methoxyethyl)-2-(1-methyl-6-oxopyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131696574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).