1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone

C18H31N5O3 — CID 131689850

About 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone

1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone (PubChem CID 131689850) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

• Compound Name: 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone
• PubChem CID: 131689850
• Molecular Formula: C18H31N5O3
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.24
• IUPAC Name: 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone
• SMILES: COC1(CC(=O)N2Cc3nnn(C)c3C(COCCN(C)C)C2)CCC1
• InChI: InChI=1S/C18H31N5O3/c1-21(2)8-9-26-13-14-11-23(12-15-17(14)22(3)20-19-15)16(24)10-18(25-4)6-5-7-18/h14H,5-13H2,1-4H3
• InChIKey: PEHTYNYPCOJTQJ-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone?

The IUPAC name of 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone (CID 131689850) is 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone.

What is the SMILES notation for 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone?

The canonical SMILES for 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone is COC1(CC(=O)N2Cc3nnn(C)c3C(COCCN(C)C)C2)CCC1.

What is the InChIKey of 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone?

The InChIKey is PEHTYNYPCOJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-21(2)8-9-26-13-14-11-23(12-15-17(14)22(3)20-19-15)16(24)10-18(25-4)6-5-7-18/h14H,5-13H2,1-4H3.

What are the key properties of 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone?

1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 365.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 131689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).