(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline

C21H23N — CID 154718084

IUPAC(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCC#C[C@H]1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H23N/c1-2-3-4-8-15-21-20-14-10-9-11-18(20)16-17-22(21)19-12-6-5-7-13-19/h5-7,9-14,21H,2-4,16-17H2,1H3/t21-/m0/s1
InChIKeyIDNRFZZZASYYHJ-NRFANRHFSA-N
MW289.42 g/mol
LogP4.98
Rot. Bonds3

About (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline

(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 154718084) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID154718084
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCC#C[C@H]1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C21H23N/c1-2-3-4-8-15-21-20-14-10-9-11-18(20)16-17-22(21)19-12-6-5-7-13-19/h5-7,9-14,21H,2-4,16-17H2,1H3/t21-/m0/s1
InChIKeyIDNRFZZZASYYHJ-NRFANRHFSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline (CID 154718084) is (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline is CCCCC#C[C@H]1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is IDNRFZZZASYYHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N/c1-2-3-4-8-15-21-20-14-10-9-11-18(20)16-17-22(21)19-12-6-5-7-13-19/h5-7,9-14,21H,2-4,16-17H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline?
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 289.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154718084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).