[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone

C27H30N6O2 — CID 110150941

IUPAC[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3ccc4nccn4n3)CC2)cc1NCc1ccncc1
InChIInChI=1S/C27H30N6O2/c1-35-25-6-4-22(18-24(25)30-19-21-8-11-28-12-9-21)27(34)32-14-2-3-20(10-15-32)17-23-5-7-26-29-13-16-33(26)31-23/h4-9,11-13,16,18,20,30H,2-3,10,14-15,17,19H2,1H3
InChIKeyFEZKJDUYPJOOPO-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.23
Rot. Bonds7

About [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone

[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone (PubChem CID 110150941) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
PubChem CID110150941
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(Cc3ccc4nccn4n3)CC2)cc1NCc1ccncc1
InChIInChI=1S/C27H30N6O2/c1-35-25-6-4-22(18-24(25)30-19-21-8-11-28-12-9-21)27(34)32-14-2-3-20(10-15-32)17-23-5-7-26-29-13-16-33(26)31-23/h4-9,11-13,16,18,20,30H,2-3,10,14-15,17,19H2,1H3
InChIKeyFEZKJDUYPJOOPO-UHFFFAOYSA-N
XLogP4.23
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 110150367
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141
[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110150380
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 110150276
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
(3R)-1-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124972936
1-[3-(4-methoxyphenyl)-4-[4-methoxy-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 155986617
[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 125023205
[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
CID 110150306
[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
CID 125021724
[(6R)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 124963057
azepan-1-yl-[4-methoxy-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]phenyl]methanone
CID 99813488

Frequently Asked Questions

What is the IUPAC name of [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone (CID 110150941) is [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone is COc1ccc(C(=O)N2CCCC(Cc3ccc4nccn4n3)CC2)cc1NCc1ccncc1.
What is the InChIKey of [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The InChIKey is FEZKJDUYPJOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-35-25-6-4-22(18-24(25)30-19-21-8-11-28-12-9-21)27(34)32-14-2-3-20(10-15-32)17-23-5-7-26-29-13-16-33(26)31-23/h4-9,11-13,16,18,20,30H,2-3,10,14-15,17,19H2,1H3.
What are the key properties of [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone?
[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone has a molecular weight of 470.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 110150941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).