3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H23NO3 — CID 69282262

IUPAC3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCOCC1Cc2cc(O)c(O)cc2CN1
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-19-10-13-6-11-7-14(17)15(18)8-12(11)9-16-13/h7-8,13,16-18H,2-6,9-10H2,1H3
InChIKeyCNWINKSGJUIDIW-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.32
Rot. Bonds6

About 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 69282262) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID69282262
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCOCC1Cc2cc(O)c(O)cc2CN1
InChIInChI=1S/C15H23NO3/c1-2-3-4-5-19-10-13-6-11-7-14(17)15(18)8-12(11)9-16-13/h7-8,13,16-18H,2-6,9-10H2,1H3
InChIKeyCNWINKSGJUIDIW-UHFFFAOYSA-N
XLogP2.32
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 69282262) is 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CCCCCOCC1Cc2cc(O)c(O)cc2CN1.
What is the InChIKey of 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is CNWINKSGJUIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-3-4-5-19-10-13-6-11-7-14(17)15(18)8-12(11)9-16-13/h7-8,13,16-18H,2-6,9-10H2,1H3.
What are the key properties of 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 265.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentoxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 69282262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).