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

C23H25NO3 — CID 10384109

IUPAC(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCOc1cc(C)c(-c2ccc3c(c2O)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12
InChIInChI=1S/C23H25NO3/c1-12-10-19(27-4)22-16(6-5-7-18(22)25)20(12)17-9-8-15-11-13(2)24-14(3)21(15)23(17)26/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1
InChIKeyPBUONONRMDRRLQ-ZIAGYGMSSA-N
MW363.46 g/mol
LogP4.83
Rot. Bonds2

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

(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol (PubChem CID 10384109) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol.

Molecular Properties

Compound Name(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID10384109
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESCOc1cc(C)c(-c2ccc3c(c2O)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12
InChIInChI=1S/C23H25NO3/c1-12-10-19(27-4)22-16(6-5-7-18(22)25)20(12)17-9-8-15-11-13(2)24-14(3)21(15)23(17)26/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1
InChIKeyPBUONONRMDRRLQ-ZIAGYGMSSA-N
XLogP4.83
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.83
H-Bond Donors ≤ 53
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 (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The IUPAC name of (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol (CID 10384109) is (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol.
What is the SMILES notation for (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The canonical SMILES for (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol is COc1cc(C)c(-c2ccc3c(c2O)[C@@H](C)N[C@H](C)C3)c2cccc(O)c12.
What is the InChIKey of (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
The InChIKey is PBUONONRMDRRLQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H25NO3/c1-12-10-19(27-4)22-16(6-5-7-18(22)25)20(12)17-9-8-15-11-13(2)24-14(3)21(15)23(17)26/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol?
(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol has a molecular weight of 363.46 g/mol, XLogP of 4.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol is sourced from PubChem (CID 10384109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).