ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C14H19NO3 — CID 121405997

IUPACethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(C)c(CO)cc21
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)13-12-7-11(8-16)9(2)6-10(12)4-5-15-13/h6-7,13,15-16H,3-5,8H2,1-2H3
InChIKeyAICCOCKYTKGCBN-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds3

About ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 121405997) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID121405997
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1NCCc2cc(C)c(CO)cc21
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)13-12-7-11(8-16)9(2)6-10(12)4-5-15-13/h6-7,13,15-16H,3-5,8H2,1-2H3
InChIKeyAICCOCKYTKGCBN-UHFFFAOYSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 121405997) is ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCOC(=O)C1NCCc2cc(C)c(CO)cc21.
What is the InChIKey of ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is AICCOCKYTKGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-18-14(17)13-12-7-11(8-16)9(2)6-10(12)4-5-15-13/h6-7,13,15-16H,3-5,8H2,1-2H3.
What are the key properties of ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 121405997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).