3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride

C20H25Cl2N3O2 — CID 119636013

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
SMILESCOc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1.Cl.Cl
InChIInChI=1S/C20H23N3O2.2ClH/c1-25-19-6-2-14(3-7-19)15-10-16(12-21-11-15)20(24)23-9-8-17-4-5-18(13-23)22-17;;/h2-3,6-7,10-12,17-18,22H,4-5,8-9,13H2,1H3;2*1H
InChIKeyZHBDAAFUQZKURI-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.57
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride (PubChem CID 119636013) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
PubChem CID119636013
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
SMILESCOc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1.Cl.Cl
InChIInChI=1S/C20H23N3O2.2ClH/c1-25-19-6-2-14(3-7-19)15-10-16(12-21-11-15)20(24)23-9-8-17-4-5-18(13-23)22-17;;/h2-3,6-7,10-12,17-18,22H,4-5,8-9,13H2,1H3;2*1H
InChIKeyZHBDAAFUQZKURI-UHFFFAOYSA-N
XLogP3.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
CID 119637803
[5-(4-methoxyphenyl)-3-pyridinyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620498
(3S)-1-[5-(4-methoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 120514160
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-hydroxy-3-pyridinyl)methanone
CID 115313946
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride
CID 119622551
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119636197
(4-methoxy-4-methylpiperidin-1-yl)-[5-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 146125670
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
(4-methylpiperidin-1-yl)-[5-(4-phenoxyphenyl)-3-pyridinyl]methanone
CID 46032979
[5-(4-methoxyphenyl)-3-pyridinyl]-[2-(1,3-thiazol-2-yl)morpholin-4-yl]methanone
CID 126788795
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride (CID 119636013) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride is COc1ccc(-c2cncc(C(=O)N3CCC4CCC(C3)N4)c2)cc1.Cl.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is ZHBDAAFUQZKURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.2ClH/c1-25-19-6-2-14(3-7-19)15-10-16(12-21-11-15)20(24)23-9-8-17-4-5-18(13-23)22-17;;/h2-3,6-7,10-12,17-18,22H,4-5,8-9,13H2,1H3;2*1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 119636013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).