(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

C24H27NO3 — CID 132500908

IUPAC(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@@H](C)N[C@H]3C)c2cc(C)cc(OC)c12
InChIInChI=1S/C24H27NO3/c1-13-10-18-17(7-9-21(27-4)24(18)22(11-13)28-5)16-6-8-20(26)23-15(3)25-14(2)12-19(16)23/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15+/m1/s1
InChIKeyZJJPBMLFLTUEDN-CABCVRRESA-N
MW377.48 g/mol
LogP5.13
Rot. Bonds3

About (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol (PubChem CID 132500908) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol.

Molecular Properties

Compound Name(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID132500908
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@@H](C)N[C@H]3C)c2cc(C)cc(OC)c12
InChIInChI=1S/C24H27NO3/c1-13-10-18-17(7-9-21(27-4)24(18)22(11-13)28-5)16-6-8-20(26)23-15(3)25-14(2)12-19(16)23/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15+/m1/s1
InChIKeyZJJPBMLFLTUEDN-CABCVRRESA-N
XLogP5.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The IUPAC name of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol (CID 132500908) is (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol.
What is the SMILES notation for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The canonical SMILES for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol is COc1ccc(-c2ccc(O)c3c2C[C@@H](C)N[C@H]3C)c2cc(C)cc(OC)c12.
What is the InChIKey of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The InChIKey is ZJJPBMLFLTUEDN-CABCVRRESA-N. The full InChI is InChI=1S/C24H27NO3/c1-13-10-18-17(7-9-21(27-4)24(18)22(11-13)28-5)16-6-8-20(26)23-15(3)25-14(2)12-19(16)23/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol has a molecular weight of 377.48 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol is sourced from PubChem (CID 132500908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).