1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C20H21ClN4O2 — CID 133351341

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(CNc1nc(-c2cccc(Cl)c2)no1)CN1CCc2ccccc2C1
InChIInChI=1S/C20H21ClN4O2/c21-17-7-3-6-15(10-17)19-23-20(27-24-19)22-11-18(26)13-25-9-8-14-4-1-2-5-16(14)12-25/h1-7,10,18,26H,8-9,11-13H2,(H,22,23,24)
InChIKeySPTVSMSWPZFWSR-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.22
Rot. Bonds6

About 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 133351341) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID133351341
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(CNc1nc(-c2cccc(Cl)c2)no1)CN1CCc2ccccc2C1
InChIInChI=1S/C20H21ClN4O2/c21-17-7-3-6-15(10-17)19-23-20(27-24-19)22-11-18(26)13-25-9-8-14-4-1-2-5-16(14)12-25/h1-7,10,18,26H,8-9,11-13H2,(H,22,23,24)
InChIKeySPTVSMSWPZFWSR-UHFFFAOYSA-N
XLogP3.22
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-1-(2-fluorophenyl)ethanol
CID 133351569
3-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-5-amine
CID 165350684
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
(1R)-1-(3-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanol
CID 39389983
3-(3-chlorophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-1,2,4-oxadiazol-5-amine
CID 133282298
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403
3-(3-chlorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-oxadiazol-5-amine
CID 133281000
(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane
CID 144655011

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 133351341) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(CNc1nc(-c2cccc(Cl)c2)no1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is SPTVSMSWPZFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-17-7-3-6-15(10-17)19-23-20(27-24-19)22-11-18(26)13-25-9-8-14-4-1-2-5-16(14)12-25/h1-7,10,18,26H,8-9,11-13H2,(H,22,23,24).
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 384.87 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 133351341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).