3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride

C24H27Cl2N3O — CID 119636722

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C24H25N3O.2ClH/c1-16-6-8-17(9-7-16)23-14-21(20-4-2-3-5-22(20)26-23)24(28)27-13-12-18-10-11-19(15-27)25-18;;/h2-9,14,18-19,25H,10-13,15H2,1H3;2*1H
InChIKeyMAAFALWQSWNWMB-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.02
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride (PubChem CID 119636722) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride
PubChem CID119636722
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)c3ccccc3n2)cc1.Cl.Cl
InChIInChI=1S/C24H25N3O.2ClH/c1-16-6-8-17(9-7-16)23-14-21(20-4-2-3-5-22(20)26-23)24(28)27-13-12-18-10-11-19(15-27)25-18;;/h2-9,14,18-19,25H,10-13,15H2,1H3;2*1H
InChIKeyMAAFALWQSWNWMB-UHFFFAOYSA-N
XLogP5.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride with MolForge

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Related Compounds

(2-cyclopropylquinolin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
CID 119636803
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 119594358
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 119542238
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550
1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 133108166
1-[2-(4-methylphenyl)quinoline-4-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 39938186
(6-bromo-2-methylquinolin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635649
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride (CID 119636722) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride is Cc1ccc(-c2cc(C(=O)N3CCC4CCC(C3)N4)c3ccccc3n2)cc1.Cl.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride?
The InChIKey is MAAFALWQSWNWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.2ClH/c1-16-6-8-17(9-7-16)23-14-21(20-4-2-3-5-22(20)26-23)24(28)27-13-12-18-10-11-19(15-27)25-18;;/h2-9,14,18-19,25H,10-13,15H2,1H3;2*1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride has a molecular weight of 444.41 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methylphenyl)quinolin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119636722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).