5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline

C27H33NO4 — CID 72758119

IUPAC5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OC)c2c(c1-c1c(C)cc(OC)c3c(OC)cccc13)CC(C)N(C)C2C
InChIInChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3
InChIKeyKKJVVBRCACGMIS-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.79
Rot. Bonds5

About 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline

5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 72758119) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID72758119
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OC)c2c(c1-c1c(C)cc(OC)c3c(OC)cccc13)CC(C)N(C)C2C
InChIInChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3
InChIKeyKKJVVBRCACGMIS-UHFFFAOYSA-N
XLogP5.79
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
CID 163058609
(1R,3R)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 10045147
(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)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
CID 163066508
(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
7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 21362776
8-methoxy-3-methyl-4-phenylnaphthalen-1-ol
CID 101420154
(1R,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 10384109
(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 10093654
1-[(3R)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-4,5-dimethoxynaphthalen-2-ol
CID 163065271
(1S,3S)-6,8-dimethoxy-5-(5-methoxy-7-methyl-4-propan-2-yloxynaphthalen-1-yl)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 15871974
(1S,3S)-2-benzyl-5-iodo-8-methoxy-1,3-dimethyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 11071310

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline (CID 72758119) is 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline is COc1cc(OC)c2c(c1-c1c(C)cc(OC)c3c(OC)cccc13)CC(C)N(C)C2C.
What is the InChIKey of 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KKJVVBRCACGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3.
What are the key properties of 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 435.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 72758119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).