benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium

C21H19NO2Y-2 — CID 162403165

IUPACbenzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
SMILES[H]/[C-]=C(/C=[C-]/[H])C1c2ccccc2CCN1C(=O)OCc1ccccc1.[Y]
InChIInChI=1S/C21H19NO2.Y/c1-3-16(2)20-19-12-8-7-11-18(19)13-14-22(20)21(23)24-15-17-9-5-4-6-10-17;/h1-12,20H,13-15H2;/q-2;
InChIKeyWMTQHYFUDOCWBN-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.27
Rot. Bonds4

About benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium

benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium (PubChem CID 162403165) has the molecular formula C21H19NO2Y-2 and a molecular weight of 406.29 g/mol. Its IUPAC name is benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium.

Molecular Properties

Compound Namebenzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
PubChem CID162403165
Molecular FormulaC21H19NO2Y-2
Molecular Weight406.29 g/mol
Exact Mass406.05
IUPAC Namebenzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
SMILES[H]/[C-]=C(/C=[C-]/[H])C1c2ccccc2CCN1C(=O)OCc1ccccc1.[Y]
InChIInChI=1S/C21H19NO2.Y/c1-3-16(2)20-19-12-8-7-11-18(19)13-14-22(20)21(23)24-15-17-9-5-4-6-10-17;/h1-12,20H,13-15H2;/q-2;
InChIKeyWMTQHYFUDOCWBN-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70019599
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563

Frequently Asked Questions

What is the IUPAC name of benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium?
The IUPAC name of benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium (CID 162403165) is benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium.
What is the SMILES notation for benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium?
The canonical SMILES for benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium is [H]/[C-]=C(/C=[C-]/[H])C1c2ccccc2CCN1C(=O)OCc1ccccc1.[Y].
What is the InChIKey of benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium?
The InChIKey is WMTQHYFUDOCWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2.Y/c1-3-16(2)20-19-12-8-7-11-18(19)13-14-22(20)21(23)24-15-17-9-5-4-6-10-17;/h1-12,20H,13-15H2;/q-2;.
What are the key properties of benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium?
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium has a molecular weight of 406.29 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium is sourced from PubChem (CID 162403165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).