[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C19H20Cl2N4O — CID 120752401

IUPAC[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2Cc3cc(Cl)ccc3CC2c2ccccc2)no1
InChIInChI=1S/C19H19ClN4O.ClH/c20-16-7-6-14-9-17(13-4-2-1-3-5-13)24(11-15(14)8-16)12-18-22-19(10-21)25-23-18;/h1-8,17H,9-12,21H2;1H
InChIKeyDVWJSHZULOCZBQ-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.90
Rot. Bonds4

About [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120752401) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120752401
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2Cc3cc(Cl)ccc3CC2c2ccccc2)no1
InChIInChI=1S/C19H19ClN4O.ClH/c20-16-7-6-14-9-17(13-4-2-1-3-5-13)24(11-15(14)8-16)12-18-22-19(10-21)25-23-18;/h1-8,17H,9-12,21H2;1H
InChIKeyDVWJSHZULOCZBQ-UHFFFAOYSA-N
XLogP3.90
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750995
[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752190
[2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 120750800
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119344880
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
[3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750621
[3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750622
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120796500
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
(7S)-1-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 94498475
[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752102
[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752944

Frequently Asked Questions

What is the IUPAC name of [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120752401) is [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is Cl.NCc1nc(CN2Cc3cc(Cl)ccc3CC2c2ccccc2)no1.
What is the InChIKey of [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is DVWJSHZULOCZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.ClH/c20-16-7-6-14-9-17(13-4-2-1-3-5-13)24(11-15(14)8-16)12-18-22-19(10-21)25-23-18;/h1-8,17H,9-12,21H2;1H.
What are the key properties of [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
[3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 391.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120752401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).