[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

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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).