1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline

C20H19N — CID 162411621

IUPAC1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline
SMILESC=C[C@H](CCc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19N/c1-2-17(13-12-16-8-4-3-5-9-16)20-19-11-7-6-10-18(19)14-15-21-20/h2-11,14-15,17H,1,12-13H2/t17-/m1/s1
InChIKeyUYQBRQASRKAHNN-QGZVFWFLSA-N
MW273.38 g/mol
LogP5.14
Rot. Bonds5

About 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline

1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline (PubChem CID 162411621) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline.

Molecular Properties

Compound Name1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline
PubChem CID162411621
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline
SMILESC=C[C@H](CCc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19N/c1-2-17(13-12-16-8-4-3-5-9-16)20-19-11-7-6-10-18(19)14-15-21-20/h2-11,14-15,17H,1,12-13H2/t17-/m1/s1
InChIKeyUYQBRQASRKAHNN-QGZVFWFLSA-N
XLogP5.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-1-yl-3-phenylpropan-1-ol
CID 63950464
1-isoquinolin-1-yl-4-phenylbutan-1-amine
CID 63950465
[(3R)-3-phenylpent-4-enyl]benzene
CID 134979381
2-isoquinolin-1-yl-3-phenylpropanoic acid
CID 104571632
isoquinolin-1-ylmethanediol
CID 57261748
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
1-fluoro-4-[(3R)-5-phenylpent-1-en-3-yl]benzene
CID 134992008
isoquinolin-1-yl-(4-propylphenyl)methanamine
CID 63949863
[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
CID 6934612
1-(1-phenyltridecyl)isoquinoline
CID 154136877
1-isoquinolin-1-yl-4-methylpent-4-en-1-amine
CID 114474755
tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate
CID 134960104

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline?
The IUPAC name of 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline (CID 162411621) is 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline.
What is the SMILES notation for 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline?
The canonical SMILES for 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline is C=C[C@H](CCc1ccccc1)c1nccc2ccccc12.
What is the InChIKey of 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline?
The InChIKey is UYQBRQASRKAHNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19N/c1-2-17(13-12-16-8-4-3-5-9-16)20-19-11-7-6-10-18(19)14-15-21-20/h2-11,14-15,17H,1,12-13H2/t17-/m1/s1.
What are the key properties of 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline?
1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline has a molecular weight of 273.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline is sourced from PubChem (CID 162411621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).