(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C20H33NO2 — CID 98157796

IUPAC(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCCCCC[C@@H](C)[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-15(2)20-17-14-19(23)18(22)13-16(17)11-12-21-20/h13-15,20-23H,3-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyVLQPLJSKLFZZKM-QRWLVFNGSA-N
MW319.49 g/mol
LogP5.06
Rot. Bonds9

About (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 98157796) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID98157796
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCCCCCCCCC[C@@H](C)[C@@H]1NCCc2cc(O)c(O)cc21
InChIInChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-15(2)20-17-14-19(23)18(22)13-16(17)11-12-21-20/h13-15,20-23H,3-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyVLQPLJSKLFZZKM-QRWLVFNGSA-N
XLogP5.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 54599320
(1S)-1-decyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 98157851
1-(4-methoxybutan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106781284
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
(1R)-1-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 90672494
(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047806
1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410
(1S)-1-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 686375
6-methoxy-1-octyl-1,2,3,4-tetrahydroisoquinoline
CID 106778477
1-(2-methylpentyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778678
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
CID 171370606

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 98157796) is (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CCCCCCCCC[C@@H](C)[C@@H]1NCCc2cc(O)c(O)cc21.
What is the InChIKey of (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is VLQPLJSKLFZZKM-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H33NO2/c1-3-4-5-6-7-8-9-10-15(2)20-17-14-19(23)18(22)13-16(17)11-12-21-20/h13-15,20-23H,3-12H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 319.49 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-undecan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 98157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).