2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride

C14H22Cl2N2O3 — CID 154907368

IUPAC2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
SMILESCOc1coc(CN2C[C@H]3CC[C@@H](C2)C3N)cc1=O.Cl.Cl
InChIInChI=1S/C14H20N2O3.2ClH/c1-18-13-8-19-11(4-12(13)17)7-16-5-9-2-3-10(6-16)14(9)15;;/h4,8-10,14H,2-3,5-7,15H2,1H3;2*1H/t9-,10+,14?;;
InChIKeyIPKHBQKXFBSSKO-HYOHUWTNSA-N
MW337.25 g/mol
LogP1.66
Rot. Bonds3

About 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride

2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride (PubChem CID 154907368) has the molecular formula C14H22Cl2N2O3 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
PubChem CID154907368
Molecular FormulaC14H22Cl2N2O3
Molecular Weight337.25 g/mol
Exact Mass336.10
IUPAC Name2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
SMILESCOc1coc(CN2C[C@H]3CC[C@@H](C2)C3N)cc1=O.Cl.Cl
InChIInChI=1S/C14H20N2O3.2ClH/c1-18-13-8-19-11(4-12(13)17)7-16-5-9-2-3-10(6-16)14(9)15;;/h4,8-10,14H,2-3,5-7,15H2,1H3;2*1H/t9-,10+,14?;;
InChIKeyIPKHBQKXFBSSKO-HYOHUWTNSA-N
XLogP1.66
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-5-methoxypyran-4-one
CID 120775872
2-[[2-(cyclohexylmethyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 56863756
5-methoxy-2-[[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methyl]pyran-4-one
CID 172892753
5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
CID 56899648
5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
CID 72941110
2-ethyl-5-methoxypyran-4-one
CID 130030265
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
CID 172882389
(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114579
2-[[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl]-5-methoxypyran-4-one
CID 56919206
2-[[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-5-methoxypyran-4-one
CID 133132382
1-[(4-methylfuran-2-yl)methyl]azetidin-3-amine
CID 82414098
5-methoxy-2-[[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]methyl]pyran-4-one
CID 172904093

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride?
The IUPAC name of 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride (CID 154907368) is 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride.
What is the SMILES notation for 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride?
The canonical SMILES for 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride is COc1coc(CN2C[C@H]3CC[C@@H](C2)C3N)cc1=O.Cl.Cl.
What is the InChIKey of 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride?
The InChIKey is IPKHBQKXFBSSKO-HYOHUWTNSA-N. The full InChI is InChI=1S/C14H20N2O3.2ClH/c1-18-13-8-19-11(4-12(13)17)7-16-5-9-2-3-10(6-16)14(9)15;;/h4,8-10,14H,2-3,5-7,15H2,1H3;2*1H/t9-,10+,14?;;.
What are the key properties of 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride?
2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride has a molecular weight of 337.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride is sourced from PubChem (CID 154907368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).