5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride

C20H31Cl2N3O2 — CID 154920097

IUPAC5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride
SMILESCC[C@@]1(C(=O)N2CCC(Cc3ccc(=O)[nH]c3)CC2)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-2-20(12-16-4-5-17(20)22-16)19(25)23-9-7-14(8-10-23)11-15-3-6-18(24)21-13-15;;/h3,6,13-14,16-17,22H,2,4-5,7-12H2,1H3,(H,21,24);2*1H/t16-,17+,20+;;/m0../s1
InChIKeySCCQVNZNRKNKJM-VJUGUCGJSA-N
MW416.39 g/mol
LogP2.92
Rot. Bonds4

About 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride

5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride (PubChem CID 154920097) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride
PubChem CID154920097
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Name5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride
SMILESCC[C@@]1(C(=O)N2CCC(Cc3ccc(=O)[nH]c3)CC2)C[C@@H]2CC[C@H]1N2.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-2-20(12-16-4-5-17(20)22-16)19(25)23-9-7-14(8-10-23)11-15-3-6-18(24)21-13-15;;/h3,6,13-14,16-17,22H,2,4-5,7-12H2,1H3,(H,21,24);2*1H/t16-,17+,20+;;/m0../s1
InChIKeySCCQVNZNRKNKJM-VJUGUCGJSA-N
XLogP2.92
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride with MolForge

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Related Compounds

1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
CID 138379375
5-[[1-(1-methylpyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 163304789
N-(3-methylsulfanylphenyl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidine-1-carboxamide
CID 138382404
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidine-1-carboxamide
CID 137343816
acetic acid;[(1R,2R,4S)-2-benzyl-7-azabicyclo[2.2.1]heptan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 154885962
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione
CID 15985961
5-[[1-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138381061
(1S,2S,4R)-2-ethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154821685
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119765850
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
5-[[1-(oxan-4-yl)pyrrolidin-3-yl]methyl]-1H-pyridin-2-one
CID 72851654
1-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 75159685

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride?
The IUPAC name of 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride (CID 154920097) is 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride.
What is the SMILES notation for 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride?
The canonical SMILES for 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride is CC[C@@]1(C(=O)N2CCC(Cc3ccc(=O)[nH]c3)CC2)C[C@@H]2CC[C@H]1N2.Cl.Cl.
What is the InChIKey of 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride?
The InChIKey is SCCQVNZNRKNKJM-VJUGUCGJSA-N. The full InChI is InChI=1S/C20H29N3O2.2ClH/c1-2-20(12-16-4-5-17(20)22-16)19(25)23-9-7-14(8-10-23)11-15-3-6-18(24)21-13-15;;/h3,6,13-14,16-17,22H,2,4-5,7-12H2,1H3,(H,21,24);2*1H/t16-,17+,20+;;/m0../s1.
What are the key properties of 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride?
5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride has a molecular weight of 416.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride is sourced from PubChem (CID 154920097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).