1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone

C20H21N5O — CID 167622599

IUPAC1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)nc2ccc(N3C[C@@H]4C[C@H]3CN4C)nn12
InChIInChI=1S/C20H21N5O/c1-13(26)20-19(14-6-4-3-5-7-14)21-17-8-9-18(22-25(17)20)24-12-15-10-16(24)11-23(15)2/h3-9,15-16H,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyMQQCKGKLTTXRHM-HOTGVXAUSA-N
MW347.42 g/mol
LogP2.49
Rot. Bonds3

About 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone

1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone (PubChem CID 167622599) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone
PubChem CID167622599
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccccc2)nc2ccc(N3C[C@@H]4C[C@H]3CN4C)nn12
InChIInChI=1S/C20H21N5O/c1-13(26)20-19(14-6-4-3-5-7-14)21-17-8-9-18(22-25(17)20)24-12-15-10-16(24)11-23(15)2/h3-9,15-16H,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyMQQCKGKLTTXRHM-HOTGVXAUSA-N
XLogP2.49
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone (CID 167622599) is 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone is CC(=O)c1c(-c2ccccc2)nc2ccc(N3C[C@@H]4C[C@H]3CN4C)nn12.
What is the InChIKey of 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone?
The InChIKey is MQQCKGKLTTXRHM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(26)20-19(14-6-4-3-5-7-14)21-17-8-9-18(22-25(17)20)24-12-15-10-16(24)11-23(15)2/h3-9,15-16H,10-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone?
1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-phenylimidazo[1,2-b]pyridazin-3-yl]ethanone is sourced from PubChem (CID 167622599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).