[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

C22H31Cl2N5O — CID 154909571

IUPAC[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(-c2ccc(N3CCCCCC3)nn2)c1)N1CCCNCC1
InChIInChI=1S/C22H29N5O.2ClH/c28-22(27-15-6-11-23-12-16-27)19-8-5-7-18(17-19)20-9-10-21(25-24-20)26-13-3-1-2-4-14-26;;/h5,7-10,17,23H,1-4,6,11-16H2;2*1H
InChIKeyXUUJZRAEZSZMBK-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.80
Rot. Bonds3

About [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 154909571) has the molecular formula C22H31Cl2N5O and a molecular weight of 452.43 g/mol. Its IUPAC name is [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID154909571
Molecular FormulaC22H31Cl2N5O
Molecular Weight452.43 g/mol
Exact Mass451.19
IUPAC Name[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(-c2ccc(N3CCCCCC3)nn2)c1)N1CCCNCC1
InChIInChI=1S/C22H29N5O.2ClH/c28-22(27-15-6-11-23-12-16-27)19-8-5-7-18(17-19)20-9-10-21(25-24-20)26-13-3-1-2-4-14-26;;/h5,7-10,17,23H,1-4,6,11-16H2;2*1H
InChIKeyXUUJZRAEZSZMBK-UHFFFAOYSA-N
XLogP3.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
phenyl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121038151
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
CID 43991436
1-(3-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991842
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
[3-[4-(5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
CID 141199773
azepan-1-yl-[4-(3-piperazin-1-ylphenyl)phenyl]methanone;hydrochloride
CID 154909425
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
piperidin-1-yl-[3-(3-piperidin-1-ylquinoxalin-6-yl)phenyl]methanone
CID 67035179

Frequently Asked Questions

What is the IUPAC name of [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (CID 154909571) is [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cccc(-c2ccc(N3CCCCCC3)nn2)c1)N1CCCNCC1.
What is the InChIKey of [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is XUUJZRAEZSZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.2ClH/c28-22(27-15-6-11-23-12-16-27)19-8-5-7-18(17-19)20-9-10-21(25-24-20)26-13-3-1-2-4-14-26;;/h5,7-10,17,23H,1-4,6,11-16H2;2*1H.
What are the key properties of [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 452.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 154909571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).