(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol

C26H31NO4 — CID 162904112

IUPAC(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCOc1cc(O)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@@H](C)N(C)[C@H]2C
InChIInChI=1S/C26H31NO4/c1-14-10-18-17(8-9-21(29-5)26(18)22(11-14)30-6)25-19-12-15(2)27(4)16(3)24(19)20(28)13-23(25)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m1/s1
InChIKeyYDUMNUIISWCVDA-CVEARBPZSA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds4

About (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol

(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol (PubChem CID 162904112) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol.

Molecular Properties

Compound Name(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
PubChem CID162904112
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCOc1cc(O)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@@H](C)N(C)[C@H]2C
InChIInChI=1S/C26H31NO4/c1-14-10-18-17(8-9-21(29-5)26(18)22(11-14)30-6)25-19-12-15(2)27(4)16(3)24(19)20(28)13-23(25)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m1/s1
InChIKeyYDUMNUIISWCVDA-CVEARBPZSA-N
XLogP5.48
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
CID 163066508
7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 21362776
(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
CID 163058609
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
(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-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 15377959
5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
CID 72758119
(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
(1R,3R)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 155552929
7-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol
CID 4534320
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The IUPAC name of (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) is (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol.
What is the SMILES notation for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The canonical SMILES for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol is COc1cc(O)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@@H](C)N(C)[C@H]2C.
What is the InChIKey of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The InChIKey is YDUMNUIISWCVDA-CVEARBPZSA-N. The full InChI is InChI=1S/C26H31NO4/c1-14-10-18-17(8-9-21(29-5)26(18)22(11-14)30-6)25-19-12-15(2)27(4)16(3)24(19)20(28)13-23(25)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m1/s1.
What are the key properties of (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
(1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol has a molecular weight of 421.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol is sourced from PubChem (CID 162904112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).