6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

C12H18ClN3O — CID 170903961

IUPAC6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
SMILESCOc1ccc(CN2C3CNCC2C3)cn1.Cl
InChIInChI=1S/C12H17N3O.ClH/c1-16-12-3-2-9(5-14-12)8-15-10-4-11(15)7-13-6-10;/h2-3,5,10-11,13H,4,6-8H2,1H3;1H
InChIKeyIBPSDOZRZQUZBN-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.06
Rot. Bonds3

About 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride

6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (PubChem CID 170903961) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.

Molecular Properties

Compound Name6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
PubChem CID170903961
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
SMILESCOc1ccc(CN2C3CNCC2C3)cn1.Cl
InChIInChI=1S/C12H17N3O.ClH/c1-16-12-3-2-9(5-14-12)8-15-10-4-11(15)7-13-6-10;/h2-3,5,10-11,13H,4,6-8H2,1H3;1H
InChIKeyIBPSDOZRZQUZBN-UHFFFAOYSA-N
XLogP1.06
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,6R,7S)-10-[(6-methoxy-3-pyridinyl)methyl]-4,10-diazatricyclo[5.2.1.02,6]decane
CID 164818164
3-(5-chloropyrazin-2-yl)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134436290
6-[(6-methoxy-3-pyridinyl)methyl]-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 156900652
4-[(6-methoxy-3-pyridinyl)methyl]piperazine-2,6-dione
CID 55237904
2-methoxy-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 95789080
2-[3-[(6-methoxy-3-pyridinyl)methyl]imidazol-4-yl]morpholine
CID 114720280
(8aS)-7-[(6-methoxy-3-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75537041
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
4-[6-ethoxy-5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazol-1-amine
CID 156562778
3-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175932699
3-[2-ethoxy-5-(1H-pyrazol-4-yl)-1H-pyridin-2-yl]-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 155408987
5-[(2R,3S)-1-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2,3-dimethylpentyl]-1H-pyrazole-4-carbonitrile
CID 174008169

Frequently Asked Questions

What is the IUPAC name of 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The IUPAC name of 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride (CID 170903961) is 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride.
What is the SMILES notation for 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The canonical SMILES for 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is COc1ccc(CN2C3CNCC2C3)cn1.Cl.
What is the InChIKey of 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
The InChIKey is IBPSDOZRZQUZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.ClH/c1-16-12-3-2-9(5-14-12)8-15-10-4-11(15)7-13-6-10;/h2-3,5,10-11,13H,4,6-8H2,1H3;1H.
What are the key properties of 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride?
6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;hydrochloride is sourced from PubChem (CID 170903961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).