phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H17NO3 — CID 110726098

IUPACphenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc2c(c1)CCN(C(=O)Oc1ccccc1)C2
InChIInChI=1S/C17H17NO3/c1-20-16-8-7-14-12-18(10-9-13(14)11-16)17(19)21-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyXPVFMRDZWWONBS-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.25
Rot. Bonds2

About phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 110726098) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namephenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID110726098
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namephenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc2c(c1)CCN(C(=O)Oc1ccccc1)C2
InChIInChI=1S/C17H17NO3/c1-20-16-8-7-14-12-18(10-9-13(14)11-16)17(19)21-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyXPVFMRDZWWONBS-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
phenyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 61327924
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
(4-methoxyphenyl) 3-oxopyrrolidine-1-carboxylate
CID 116819399
(3-fluorophenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726071
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113

Frequently Asked Questions

What is the IUPAC name of phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 110726098) is phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc2c(c1)CCN(C(=O)Oc1ccccc1)C2.
What is the InChIKey of phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XPVFMRDZWWONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-16-8-7-14-12-18(10-9-13(14)11-16)17(19)21-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 110726098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).