benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H19NO3 — CID 166559307

IUPACbenzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1c1ccco1
InChIInChI=1S/C21H19NO3/c23-21(25-15-16-7-2-1-3-8-16)22-13-12-17-9-4-5-10-18(17)20(22)19-11-6-14-24-19/h1-11,14,20H,12-13,15H2
InChIKeyJLRQIJGHXLCZIT-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.56
Rot. Bonds3

About benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166559307) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166559307
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namebenzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2ccccc2C1c1ccco1
InChIInChI=1S/C21H19NO3/c23-21(25-15-16-7-2-1-3-8-16)22-13-12-17-9-4-5-10-18(17)20(22)19-11-6-14-24-19/h1-11,14,20H,12-13,15H2
InChIKeyJLRQIJGHXLCZIT-UHFFFAOYSA-N
XLogP4.56
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
CID 162403165
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
benzyl 4-(furan-2-yl)-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 101202260
benzyl 2-[4-amino-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]acetate
CID 22077931
benzyl 1-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70019599
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166559307) is benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2ccccc2C1c1ccco1.
What is the InChIKey of benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JLRQIJGHXLCZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-21(25-15-16-7-2-1-3-8-16)22-13-12-17-9-4-5-10-18(17)20(22)19-11-6-14-24-19/h1-11,14,20H,12-13,15H2.
What are the key properties of benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166559307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).