1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one

C20H28N6O3 — CID 131681885

IUPAC1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
SMILESCn1nnc2c1C(COCCN1CCCC1)CN(C(=O)c1cccc(=O)n1C)C2
InChIInChI=1S/C20H28N6O3/c1-23-17(6-5-7-18(23)27)20(28)26-12-15(19-16(13-26)21-22-24(19)2)14-29-11-10-25-8-3-4-9-25/h5-7,15H,3-4,8-14H2,1-2H3
InChIKeyGJZSDJXWGGKXRP-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.37
Rot. Bonds6

About 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one

1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one (PubChem CID 131681885) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
PubChem CID131681885
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one
SMILESCn1nnc2c1C(COCCN1CCCC1)CN(C(=O)c1cccc(=O)n1C)C2
InChIInChI=1S/C20H28N6O3/c1-23-17(6-5-7-18(23)27)20(28)26-12-15(19-16(13-26)21-22-24(19)2)14-29-11-10-25-8-3-4-9-25/h5-7,15H,3-4,8-14H2,1-2H3
InChIKeyGJZSDJXWGGKXRP-UHFFFAOYSA-N
XLogP0.37
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one?
The IUPAC name of 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one (CID 131681885) is 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one?
The canonical SMILES for 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one is Cn1nnc2c1C(COCCN1CCCC1)CN(C(=O)c1cccc(=O)n1C)C2.
What is the InChIKey of 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one?
The InChIKey is GJZSDJXWGGKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-23-17(6-5-7-18(23)27)20(28)26-12-15(19-16(13-26)21-22-24(19)2)14-29-11-10-25-8-3-4-9-25/h5-7,15H,3-4,8-14H2,1-2H3.
What are the key properties of 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one?
1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one has a molecular weight of 400.48 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[1-methyl-7-(2-pyrrolidin-1-ylethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-one is sourced from PubChem (CID 131681885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).