ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C19H21NO4 — CID 146505646

IUPACethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(OC)c2Oc2ccccc2)CN1
InChIInChI=1S/C19H21NO4/c1-3-23-19(21)16-11-15-13(12-20-16)9-10-17(22-2)18(15)24-14-7-5-4-6-8-14/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1
InChIKeyWAQJNEXBGXOVDF-INIZCTEOSA-N
MW327.38 g/mol
LogP3.06
Rot. Bonds5

About ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 146505646) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID146505646
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2c(ccc(OC)c2Oc2ccccc2)CN1
InChIInChI=1S/C19H21NO4/c1-3-23-19(21)16-11-15-13(12-20-16)9-10-17(22-2)18(15)24-14-7-5-4-6-8-14/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1
InChIKeyWAQJNEXBGXOVDF-INIZCTEOSA-N
XLogP3.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 146505646) is ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2Oc2ccccc2)CN1.
What is the InChIKey of ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is WAQJNEXBGXOVDF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-23-19(21)16-11-15-13(12-20-16)9-10-17(22-2)18(15)24-14-7-5-4-6-8-14/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 146505646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).