(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol

C24H27NO4 — CID 15767943

IUPAC(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@H](C)N[C@@H](C)C2
InChIInChI=1S/C24H27NO4/c1-12-9-17(26)23-15(7-6-8-19(23)28-4)21(12)24-16-10-13(2)25-14(3)22(16)20(29-5)11-18(24)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14-/m0/s1
InChIKeyYISKNJMMKQJMSA-KBPBESRZSA-N
MW393.48 g/mol
LogP4.84
Rot. Bonds3

About (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol

(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 15767943) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID15767943
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@H](C)N[C@@H](C)C2
InChIInChI=1S/C24H27NO4/c1-12-9-17(26)23-15(7-6-8-19(23)28-4)21(12)24-16-10-13(2)25-14(3)22(16)20(29-5)11-18(24)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14-/m0/s1
InChIKeyYISKNJMMKQJMSA-KBPBESRZSA-N
XLogP4.84
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 15767943) is (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol is COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@H](C)N[C@@H](C)C2.
What is the InChIKey of (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is YISKNJMMKQJMSA-KBPBESRZSA-N. The full InChI is InChI=1S/C24H27NO4/c1-12-9-17(26)23-15(7-6-8-19(23)28-4)21(12)24-16-10-13(2)25-14(3)22(16)20(29-5)11-18(24)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
(1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 393.48 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-(4-hydroxy-5-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 15767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).