[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride

C17H32ClN3O — CID 120637153

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(N3CCCC3)CC2)CCN1.Cl
InChIInChI=1S/C17H31N3O.ClH/c1-14-13-15(6-8-18-14)17(21)20-11-4-5-16(7-12-20)19-9-2-3-10-19;/h14-16,18H,2-13H2,1H3;1H/t14-,15-,16?;/m0./s1
InChIKeyZSBHKPWIRPRZCL-OLMZZTMISA-N
MW329.92 g/mol
LogP2.27
Rot. Bonds2

About [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride

[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride (PubChem CID 120637153) has the molecular formula C17H32ClN3O and a molecular weight of 329.92 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride
PubChem CID120637153
Molecular FormulaC17H32ClN3O
Molecular Weight329.92 g/mol
Exact Mass329.22
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC(N3CCCC3)CC2)CCN1.Cl
InChIInChI=1S/C17H31N3O.ClH/c1-14-13-15(6-8-18-14)17(21)20-11-4-5-16(7-12-20)19-9-2-3-10-19;/h14-16,18H,2-13H2,1H3;1H/t14-,15-,16?;/m0./s1
InChIKeyZSBHKPWIRPRZCL-OLMZZTMISA-N
XLogP2.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride with MolForge

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-methylpiperidin-4-yl)methanone
CID 106740019
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
[(2S,4S)-2-methylpiperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 120620099
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106832199
1-cyclohexyl-3-[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]urea
CID 120625762
(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120639174
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]methanone;hydrochloride
CID 120638003
azepan-4-yl-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 131891807
(2R,4S)-2-methyl-4-pyrrolidin-1-ylpiperidine;dihydrochloride
CID 67314544
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558
[3-(ethoxymethyl)piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120633122

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride (CID 120637153) is [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCCC(N3CCCC3)CC2)CCN1.Cl.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride?
The InChIKey is ZSBHKPWIRPRZCL-OLMZZTMISA-N. The full InChI is InChI=1S/C17H31N3O.ClH/c1-14-13-15(6-8-18-14)17(21)20-11-4-5-16(7-12-20)19-9-2-3-10-19;/h14-16,18H,2-13H2,1H3;1H/t14-,15-,16?;/m0./s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride?
[(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride has a molecular weight of 329.92 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-(4-pyrrolidin-1-ylazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120637153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).