5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one

C12H17N3O2 — CID 107529441

IUPAC5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(CNCC2CCC(=O)N2)ccn1
InChIInChI=1S/C12H17N3O2/c1-17-12-6-9(4-5-14-12)7-13-8-10-2-3-11(16)15-10/h4-6,10,13H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyPXNMUQWYTWKRAY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.46
Rot. Bonds5

About 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one

5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 107529441) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one
PubChem CID107529441
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(CNCC2CCC(=O)N2)ccn1
InChIInChI=1S/C12H17N3O2/c1-17-12-6-9(4-5-14-12)7-13-8-10-2-3-11(16)15-10/h4-6,10,13H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyPXNMUQWYTWKRAY-UHFFFAOYSA-N
XLogP0.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one (CID 107529441) is 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one is COc1cc(CNCC2CCC(=O)N2)ccn1.
What is the InChIKey of 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is PXNMUQWYTWKRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-12-6-9(4-5-14-12)7-13-8-10-2-3-11(16)15-10/h4-6,10,13H,2-3,7-8H2,1H3,(H,15,16).
What are the key properties of 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one?
5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 107529441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).