(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol

C21H35NO2 — CID 166634609

IUPAC(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol
SMILESCCCCCCCCCCCC1c2ccc(O)cc2[C@@H](O)CN1C
InChIInChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-11-12-20-18-14-13-17(23)15-19(18)21(24)16-22(20)2/h13-15,20-21,23-24H,3-12,16H2,1-2H3/t20?,21-/m0/s1
InChIKeyCUHKYSJBWLGHBC-LBAQZLPGSA-N
MW333.52 g/mol
LogP5.33
Rot. Bonds10

About (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol

(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol (PubChem CID 166634609) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol.

Molecular Properties

Compound Name(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol
PubChem CID166634609
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol
SMILESCCCCCCCCCCCC1c2ccc(O)cc2[C@@H](O)CN1C
InChIInChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-11-12-20-18-14-13-17(23)15-19(18)21(24)16-22(20)2/h13-15,20-21,23-24H,3-12,16H2,1-2H3/t20?,21-/m0/s1
InChIKeyCUHKYSJBWLGHBC-LBAQZLPGSA-N
XLogP5.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol with MolForge

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Related Compounds

N-methyl-(R)-salsolinol
CID 12989303
6-Isoquinolinol, 1,2,3,4-tetrahydro-2-methyl-
CID 26458
Laudanosoline
CID 92716
N-Methylsalsolinol
CID 124148
(3beta)-1,6-Didehydro-3-methoxyerythrinan-15-ol
CID 21769966
(6aR,12bS)-6-Methyl-5,6,6a,7,8,12b-hexahydro-benzo[a]phenanthridin-11-ol
CID 10264849
2-Methyl-1-phenyl-1,2,3,4-tetrahydro-isoquinoline-6,7-diol
CID 11777127
5,8,13,13a-Tetrahydro-6H-isoquino[3,2-a]isoquinolin-3-ol
CID 13373172
2-decyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 16049845
N-methylhigenamine
CID 10589195
4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-
CID 3022115
(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
CID 3246432

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The IUPAC name of (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol (CID 166634609) is (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol.
What is the SMILES notation for (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The canonical SMILES for (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol is CCCCCCCCCCCC1c2ccc(O)cc2[C@@H](O)CN1C.
What is the InChIKey of (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
The InChIKey is CUHKYSJBWLGHBC-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-4-5-6-7-8-9-10-11-12-20-18-14-13-17(23)15-19(18)21(24)16-22(20)2/h13-15,20-21,23-24H,3-12,16H2,1-2H3/t20?,21-/m0/s1.
What are the key properties of (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol?
(4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol has a molecular weight of 333.52 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-1-undecyl-3,4-dihydro-1H-isoquinoline-4,6-diol is sourced from PubChem (CID 166634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).