(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

C17H23N3O4 — CID 94103731

IUPAC(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCCc1noc([C@@H](C)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)n1
InChIInChI=1S/C17H23N3O4/c1-5-15-18-17(24-19-15)10(2)20-8-11-13(22-3)6-7-14(23-4)16(11)12(21)9-20/h6-7,10,12,21H,5,8-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyBDKPKPFDLIIKSX-ZYHUDNBSSA-N
MW333.39 g/mol
LogP2.26
Rot. Bonds5

About (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol

(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 94103731) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID94103731
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCCc1noc([C@@H](C)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)n1
InChIInChI=1S/C17H23N3O4/c1-5-15-18-17(24-19-15)10(2)20-8-11-13(22-3)6-7-14(23-4)16(11)12(21)9-20/h6-7,10,12,21H,5,8-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyBDKPKPFDLIIKSX-ZYHUDNBSSA-N
XLogP2.26
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol (CID 94103731) is (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is CCc1noc([C@@H](C)N2Cc3c(OC)ccc(OC)c3[C@H](O)C2)n1.
What is the InChIKey of (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is BDKPKPFDLIIKSX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-5-15-18-17(24-19-15)10(2)20-8-11-13(22-3)6-7-14(23-4)16(11)12(21)9-20/h6-7,10,12,21H,5,8-9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 333.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 94103731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).