5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride

C12H15Cl2N3O2 — CID 153354859

IUPAC5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cnc(N2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2.ClH/c13-10-3-7(12(17)18)4-14-11(10)16-5-8-1-2-9(6-16)15-8;/h3-4,8-9,15H,1-2,5-6H2,(H,17,18);1H
InChIKeyDJMXEVASCSDQDY-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.80
Rot. Bonds2

About 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride

5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride (PubChem CID 153354859) has the molecular formula C12H15Cl2N3O2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
PubChem CID153354859
Molecular FormulaC12H15Cl2N3O2
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cnc(N2CC3CCC(C2)N3)c(Cl)c1
InChIInChI=1S/C12H14ClN3O2.ClH/c13-10-3-7(12(17)18)4-14-11(10)16-5-8-1-2-9(6-16)15-8;/h3-4,8-9,15H,1-2,5-6H2,(H,17,18);1H
InChIKeyDJMXEVASCSDQDY-UHFFFAOYSA-N
XLogP1.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952
5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
6-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-5-chloropyridine-3-carboxylic acid
CID 133116219
3-(3,5-dichloro-2-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314667
5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 155504715
5-chloro-6-morpholin-4-ylpyridine-3-carboxylic acid
CID 19869906
5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 72845638
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55216040
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
5-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 63537204
6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
CID 138386904

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride (CID 153354859) is 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnc(N2CC3CCC(C2)N3)c(Cl)c1.
What is the InChIKey of 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is DJMXEVASCSDQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2.ClH/c13-10-3-7(12(17)18)4-14-11(10)16-5-8-1-2-9(6-16)15-8;/h3-4,8-9,15H,1-2,5-6H2,(H,17,18);1H.
What are the key properties of 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride?
5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 304.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 153354859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).