1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol

C27H35N3O — CID 166972451

IUPAC1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol
SMILESC=CC1=NC(CC(=C)/N=C(\C)C=C)C(CCC(/C=C\C)CNC(=C)O)c2ccccc21
InChIInChI=1S/C27H35N3O/c1-7-12-22(18-28-21(6)31)15-16-25-23-13-10-11-14-24(23)26(9-3)30-27(25)17-20(5)29-19(4)8-2/h7-14,22,25,27-28,31H,2-3,5-6,15-18H2,1,4H3/b12-7-,29-19+
InChIKeyYKUYYUYMRFLJJX-ANEQRCMNSA-N
MW417.60 g/mol
LogP6.27
Rot. Bonds12

About 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol

1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol (PubChem CID 166972451) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol.

Molecular Properties

Compound Name1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol
PubChem CID166972451
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol
SMILESC=CC1=NC(CC(=C)/N=C(\C)C=C)C(CCC(/C=C\C)CNC(=C)O)c2ccccc21
InChIInChI=1S/C27H35N3O/c1-7-12-22(18-28-21(6)31)15-16-25-23-13-10-11-14-24(23)26(9-3)30-27(25)17-20(5)29-19(4)8-2/h7-14,22,25,27-28,31H,2-3,5-6,15-18H2,1,4H3/b12-7-,29-19+
InChIKeyYKUYYUYMRFLJJX-ANEQRCMNSA-N
XLogP6.27
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol?
The IUPAC name of 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol (CID 166972451) is 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol.
What is the SMILES notation for 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol?
The canonical SMILES for 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol is C=CC1=NC(CC(=C)/N=C(\C)C=C)C(CCC(/C=C\C)CNC(=C)O)c2ccccc21.
What is the InChIKey of 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol?
The InChIKey is YKUYYUYMRFLJJX-ANEQRCMNSA-N. The full InChI is InChI=1S/C27H35N3O/c1-7-12-22(18-28-21(6)31)15-16-25-23-13-10-11-14-24(23)26(9-3)30-27(25)17-20(5)29-19(4)8-2/h7-14,22,25,27-28,31H,2-3,5-6,15-18H2,1,4H3/b12-7-,29-19+.
What are the key properties of 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol?
1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol has a molecular weight of 417.60 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-2-[2-[3-[2-(but-3-en-2-ylideneamino)prop-2-enyl]-1-ethenyl-3,4-dihydroisoquinolin-4-yl]ethyl]pent-3-enyl]amino]ethenol is sourced from PubChem (CID 166972451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).