methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate

C14H19NO4 — CID 171895811

IUPACmethyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO4/c1-19-13(17)7-12(16)14(18)11-4-2-3-9-8-15-6-5-10(9)11/h2-4,12,14-16,18H,5-8H2,1H3
InChIKeyNCXAGNKNEGDCCL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.29
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate

methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate (PubChem CID 171895811) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
PubChem CID171895811
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C14H19NO4/c1-19-13(17)7-12(16)14(18)11-4-2-3-9-8-15-6-5-10(9)11/h2-4,12,14-16,18H,5-8H2,1H3
InChIKeyNCXAGNKNEGDCCL-UHFFFAOYSA-N
XLogP0.29
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate (CID 171895811) is methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate is COC(=O)CC(O)C(O)c1cccc2c1CCNC2.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate?
The InChIKey is NCXAGNKNEGDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-19-13(17)7-12(16)14(18)11-4-2-3-9-8-15-6-5-10(9)11/h2-4,12,14-16,18H,5-8H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate?
methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate has a molecular weight of 265.31 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate is sourced from PubChem (CID 171895811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).