methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H19NO2 — CID 122404193

IUPACmethyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H19NO2/c1-22-19(21)20-14-13-16-9-5-6-10-17(16)18(20)12-11-15-7-3-2-4-8-15/h2-12,18H,13-14H2,1H3/b12-11+/t18-/m1/s1
InChIKeySYZCPPDXKAXXKK-IENJSVCTSA-N
MW293.37 g/mol
LogP4.07
Rot. Bonds2

About methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 122404193) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID122404193
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namemethyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccccc2[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H19NO2/c1-22-19(21)20-14-13-16-9-5-6-10-17(16)18(20)12-11-15-7-3-2-4-8-15/h2-12,18H,13-14H2,1H3/b12-11+/t18-/m1/s1
InChIKeySYZCPPDXKAXXKK-IENJSVCTSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
methyl (1R)-1-[[(3S)-2-oxothiolan-3-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985726
methyl 1-[(2-oxothiolan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794185
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
methyl 1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794180
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 122404193) is methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccccc2[C@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SYZCPPDXKAXXKK-IENJSVCTSA-N. The full InChI is InChI=1S/C19H19NO2/c1-22-19(21)20-14-13-16-9-5-6-10-17(16)18(20)12-11-15-7-3-2-4-8-15/h2-12,18H,13-14H2,1H3/b12-11+/t18-/m1/s1.
What are the key properties of methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 122404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).