1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride

C22H25Cl2N3O2 — CID 119415935

IUPAC1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H23N3O2.2ClH/c1-27-17-9-7-16(8-10-17)21-15-19(18-5-2-3-6-20(18)24-21)22(26)25-13-4-11-23-12-14-25;;/h2-3,5-10,15,23H,4,11-14H2,1H3;2*1H
InChIKeyZYMKFFOIVVOOHR-UHFFFAOYSA-N
MW434.37 g/mol
LogP4.19
Rot. Bonds3

About 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride

1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride (PubChem CID 119415935) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
PubChem CID119415935
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C22H23N3O2.2ClH/c1-27-17-9-7-16(8-10-17)21-15-19(18-5-2-3-6-20(18)24-21)22(26)25-13-4-11-23-12-14-25;;/h2-3,5-10,15,23H,4,11-14H2,1H3;2*1H
InChIKeyZYMKFFOIVVOOHR-UHFFFAOYSA-N
XLogP4.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 119416604
[2-(3-methoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 896066
(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4273485
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 7693946
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 40973368
[2-(4-methoxyphenyl)quinolin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396458
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
(4-hydroxyphenyl)-[1-[2-(4-methoxyphenyl)quinoline-4-carbonyl]piperidin-4-yl]methanone
CID 24615482
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4605822
N-[4-[4-(pyrrolidine-1-carbonyl)quinolin-2-yl]phenyl]acetamide
CID 50816149

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride (CID 119415935) is 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride is COc1ccc(-c2cc(C(=O)N3CCCNCC3)c3ccccc3n2)cc1.Cl.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride?
The InChIKey is ZYMKFFOIVVOOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.2ClH/c1-27-17-9-7-16(8-10-17)21-15-19(18-5-2-3-6-20(18)24-21)22(26)25-13-4-11-23-12-14-25;;/h2-3,5-10,15,23H,4,11-14H2,1H3;2*1H.
What are the key properties of 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride?
1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119415935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).