3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride

C14H22ClN3O — CID 119638645

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3)n1C.Cl
InChIInChI=1S/C14H21N3O.ClH/c1-10-3-6-13(16(10)2)14(18)17-8-7-11-4-5-12(9-17)15-11;/h3,6,11-12,15H,4-5,7-9H2,1-2H3;1H
InChIKeyAUKSXTYLVDYYTH-UHFFFAOYSA-N
MW283.80 g/mol
LogP1.72
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride (PubChem CID 119638645) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
PubChem CID119638645
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3)n1C.Cl
InChIInChI=1S/C14H21N3O.ClH/c1-10-3-6-13(16(10)2)14(18)17-8-7-11-4-5-12(9-17)15-11;/h3,6,11-12,15H,4-5,7-9H2,1-2H3;1H
InChIKeyAUKSXTYLVDYYTH-UHFFFAOYSA-N
XLogP1.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 81483265
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(1,5-dimethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416076
[3-(aminomethyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 62063026
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-fluorophenyl)imidazol-4-yl]methanone;dihydrochloride
CID 119635614
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(1,5-dimethylpyrrol-2-yl)-piperazin-1-ylmethanone
CID 28788625
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 119635898

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride (CID 119638645) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCC3CCC(C2)N3)n1C.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride?
The InChIKey is AUKSXTYLVDYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.ClH/c1-10-3-6-13(16(10)2)14(18)17-8-7-11-4-5-12(9-17)15-11;/h3,6,11-12,15H,4-5,7-9H2,1-2H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 1.72, 1 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-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119638645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).