1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one

C21H25N7O2 — CID 163642449

IUPAC1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one
SMILESCc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccn4ncnc24)C3)nn1
InChIInChI=1S/C21H25N7O2/c1-15-4-7-19(25-24-15)28-17-5-6-18(28)12-26(11-17)20(29)8-10-30-13-16-3-2-9-27-21(16)22-14-23-27/h2-4,7,9,14,17-18H,5-6,8,10-13H2,1H3
InChIKeyIFKWNZFGIGPKLE-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.61
Rot. Bonds6

About 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one

1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one (PubChem CID 163642449) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one
PubChem CID163642449
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one
SMILESCc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccn4ncnc24)C3)nn1
InChIInChI=1S/C21H25N7O2/c1-15-4-7-19(25-24-15)28-17-5-6-18(28)12-26(11-17)20(29)8-10-30-13-16-3-2-9-27-21(16)22-14-23-27/h2-4,7,9,14,17-18H,5-6,8,10-13H2,1H3
InChIKeyIFKWNZFGIGPKLE-UHFFFAOYSA-N
XLogP1.61
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one?
The IUPAC name of 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one (CID 163642449) is 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one?
The canonical SMILES for 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one is Cc1ccc(N2C3CCC2CN(C(=O)CCOCc2cccn4ncnc24)C3)nn1.
What is the InChIKey of 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one?
The InChIKey is IFKWNZFGIGPKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-15-4-7-19(25-24-15)28-17-5-6-18(28)12-26(11-17)20(29)8-10-30-13-16-3-2-9-27-21(16)22-14-23-27/h2-4,7,9,14,17-18H,5-6,8,10-13H2,1H3.
What are the key properties of 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one?
1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one has a molecular weight of 407.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(6-methylpyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)propan-1-one is sourced from PubChem (CID 163642449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).