3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

C17H32ClN5O2 — CID 120901647

IUPAC3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOC(C)c1noc(CN2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C17H31N5O2.ClH/c1-14(23-3)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)13-17(2)5-6-18-12-17;/h14,18H,4-13H2,1-3H3;1H
InChIKeyYYFMBWADVVJKBP-UHFFFAOYSA-N
MW373.93 g/mol
LogP1.71
Rot. Bonds6

About 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120901647) has the molecular formula C17H32ClN5O2 and a molecular weight of 373.93 g/mol. Its IUPAC name is 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120901647
Molecular FormulaC17H32ClN5O2
Molecular Weight373.93 g/mol
Exact Mass373.22
IUPAC Name3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOC(C)c1noc(CN2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C17H31N5O2.ClH/c1-14(23-3)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)13-17(2)5-6-18-12-17;/h14,18H,4-13H2,1-3H3;1H
InChIKeyYYFMBWADVVJKBP-UHFFFAOYSA-N
XLogP1.71
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(methoxymethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120904126
1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 111824466
(1-aminocyclohexyl)-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 119900041
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone
CID 119900039
(2S)-2-amino-1-[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119900031
5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337586
5-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 102850060
3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133461730
9-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxa-2-thia-9-azaspiro[4.6]undecane
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3-(1-methoxyethyl)-5-[[4-(3-methyl-5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133337677
5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337585

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (CID 120901647) is 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is COC(C)c1noc(CN2CCCN(CC3(C)CCNC3)CC2)n1.Cl.
What is the InChIKey of 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YYFMBWADVVJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.ClH/c1-14(23-3)16-19-15(24-20-16)11-21-7-4-8-22(10-9-21)13-17(2)5-6-18-12-17;/h14,18H,4-13H2,1-3H3;1H.
What are the key properties of 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 373.93 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethyl)-5-[[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120901647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).