(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol

C24H27NO4 — CID 15377959

IUPAC(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@H](C)N[C@H](C)C2
InChIInChI=1S/C24H27NO4/c1-12-8-16-15(6-7-18(26)24(16)20(9-12)28-4)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14+/m1/s1
InChIKeyPXJPRGKZMGISMU-KGLIPLIRSA-N
MW393.48 g/mol
LogP4.84
Rot. Bonds3

About (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol

(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 15377959) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID15377959
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@H](C)N[C@H](C)C2
InChIInChI=1S/C24H27NO4/c1-12-8-16-15(6-7-18(26)24(16)20(9-12)28-4)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14+/m1/s1
InChIKeyPXJPRGKZMGISMU-KGLIPLIRSA-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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Related Compounds

5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
CID 5016519
(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 10093654
(3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
CID 70987400
(1S,3R)-5-[3-[4-[(1R,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
CID 97289899
(1S,3R)-5-[3-[4-[(1S,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
CID 5319823
(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
(1R,3R)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 155552929
(1R,3R)-7-[1-hydroxy-4-[4-hydroxy-3-[(1R,3R)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-5-methoxy-7-methylnaphthalen-1-yl]-8-methoxy-6-methylnaphthalen-2-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 10771184
7-[4-hydroxy-3-[1-hydroxy-4-(6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 73079738
(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
CID 163066508
(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 162904112
(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 10384109

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 15377959) is (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol is COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@H](C)N[C@H](C)C2.
What is the InChIKey of (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is PXJPRGKZMGISMU-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H27NO4/c1-12-8-16-15(6-7-18(26)24(16)20(9-12)28-4)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of (1S,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol?
(1S,3R)-5-(4-hydroxy-5-methoxy-7-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,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 15377959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).