(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H33N5O2 — CID 110151422

IUPAC(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC1(C(=O)N2CCOCC(Cc3ccc4nccn4n3)C2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N5O2/c1-26(9-12-29(13-10-26)18-21-5-3-2-4-6-21)25(32)30-15-16-33-20-22(19-30)17-23-7-8-24-27-11-14-31(24)28-23/h2-8,11,14,22H,9-10,12-13,15-20H2,1H3
InChIKeyCFMZEEYBAOTGBH-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.05
Rot. Bonds5

About (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 110151422) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID110151422
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC1(C(=O)N2CCOCC(Cc3ccc4nccn4n3)C2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33N5O2/c1-26(9-12-29(13-10-26)18-21-5-3-2-4-6-21)25(32)30-15-16-33-20-22(19-30)17-23-7-8-24-27-11-14-31(24)28-23/h2-8,11,14,22H,9-10,12-13,15-20H2,1H3
InChIKeyCFMZEEYBAOTGBH-UHFFFAOYSA-N
XLogP3.05
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-phenylcyclopentyl)methanone
CID 124960549
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 125006498
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
CID 125000500
[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110111720
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124966101
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124943895
1-[4-methyl-4-[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 110151913

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 110151422) is (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is CC1(C(=O)N2CCOCC(Cc3ccc4nccn4n3)C2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is CFMZEEYBAOTGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-26(9-12-29(13-10-26)18-21-5-3-2-4-6-21)25(32)30-15-16-33-20-22(19-30)17-23-7-8-24-27-11-14-31(24)28-23/h2-8,11,14,22H,9-10,12-13,15-20H2,1H3.
What are the key properties of (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 447.58 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 110151422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).