(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C15H19N3O4 — CID 138384978

IUPAC(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOc1c[nH]c(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1=O
InChIInChI=1S/C15H19N3O4/c1-17-4-3-9-7-18(8-10(9)14(17)20)15(21)11-5-12(19)13(22-2)6-16-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t9-,10+/m1/s1
InChIKeyKPEWUENRZNZGDD-ZJUUUORDSA-N
MW305.33 g/mol
LogP-0.07
Rot. Bonds2

About (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138384978) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138384978
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOc1c[nH]c(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1=O
InChIInChI=1S/C15H19N3O4/c1-17-4-3-9-7-18(8-10(9)14(17)20)15(21)11-5-12(19)13(22-2)6-16-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t9-,10+/m1/s1
InChIKeyKPEWUENRZNZGDD-ZJUUUORDSA-N
XLogP-0.07
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138384978) is (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is COc1c[nH]c(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)cc1=O.
What is the InChIKey of (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is KPEWUENRZNZGDD-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-17-4-3-9-7-18(8-10(9)14(17)20)15(21)11-5-12(19)13(22-2)6-16-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 305.33 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).