[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C18H32ClN3O — CID 120638318

IUPAC[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(C3CC4CCC3C4)CC2)CCN1.Cl
InChIInChI=1S/C18H31N3O.ClH/c1-13-10-16(4-5-19-13)18(22)21-8-6-20(7-9-21)17-12-14-2-3-15(17)11-14;/h13-17,19H,2-12H2,1H3;1H/t13-,14?,15?,16-,17?;/m0./s1
InChIKeyUVGROHYPRRELRR-JAOZFHTGSA-N
MW341.93 g/mol
LogP2.13
Rot. Bonds2

About [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120638318) has the molecular formula C18H32ClN3O and a molecular weight of 341.93 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120638318
Molecular FormulaC18H32ClN3O
Molecular Weight341.93 g/mol
Exact Mass341.22
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCN(C3CC4CCC3C4)CC2)CCN1.Cl
InChIInChI=1S/C18H31N3O.ClH/c1-13-10-16(4-5-19-13)18(22)21-8-6-20(7-9-21)17-12-14-2-3-15(17)11-14;/h13-17,19H,2-12H2,1H3;1H/t13-,14?,15?,16-,17?;/m0./s1
InChIKeyUVGROHYPRRELRR-JAOZFHTGSA-N
XLogP2.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(2S,4S)-2-methylpiperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 120620099
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride
CID 120637153
(2R)-2-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894956
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
[(2S,4S)-2-methylpiperidin-4-yl]-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
CID 120622918
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 106740000
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558
3-amino-1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504209
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106832199
2-(diethylamino)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 120635729

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120638318) is [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCN(C3CC4CCC3C4)CC2)CCN1.Cl.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is UVGROHYPRRELRR-JAOZFHTGSA-N. The full InChI is InChI=1S/C18H31N3O.ClH/c1-13-10-16(4-5-19-13)18(22)21-8-6-20(7-9-21)17-12-14-2-3-15(17)11-14;/h13-17,19H,2-12H2,1H3;1H/t13-,14?,15?,16-,17?;/m0./s1.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 341.93 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120638318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).