(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C18H21NO2 — CID 7047806

IUPAC(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCC(C)c1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C18H21NO2/c1-11(2)12-3-5-13(6-4-12)18-15-10-17(21)16(20)9-14(15)7-8-19-18/h3-6,9-11,18-21H,7-8H2,1-2H3/t18-/m1/s1
InChIKeyRKEKBYDFKDJQLQ-GOSISDBHSA-N
MW283.37 g/mol
LogP3.46
Rot. Bonds2

About (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 7047806) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID7047806
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESCC(C)c1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C18H21NO2/c1-11(2)12-3-5-13(6-4-12)18-15-10-17(21)16(20)9-14(15)7-8-19-18/h3-6,9-11,18-21H,7-8H2,1-2H3/t18-/m1/s1
InChIKeyRKEKBYDFKDJQLQ-GOSISDBHSA-N
XLogP3.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 7047806) is (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is CC(C)c1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is RKEKBYDFKDJQLQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(2)12-3-5-13(6-4-12)18-15-10-17(21)16(20)9-14(15)7-8-19-18/h3-6,9-11,18-21H,7-8H2,1-2H3/t18-/m1/s1.
What are the key properties of (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 283.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 7047806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).