(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C17H17NO3 — CID 141338899

IUPAC(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOc1ccc(OC(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-6-8-14(9-7-13)21-17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3
InChIKeyXXOWTVUPIGLPCQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.49
Rot. Bonds3

About (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 141338899) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID141338899
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOc1ccc(OC(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-6-8-14(9-7-13)21-17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3
InChIKeyXXOWTVUPIGLPCQ-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 141338899) is (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COc1ccc(OC(=O)C2NCCc3ccccc32)cc1.
What is the InChIKey of (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is XXOWTVUPIGLPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-13-6-8-14(9-7-13)21-17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3.
What are the key properties of (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 141338899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).