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

C26H31NO4 — CID 21362776

IUPAC7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCOc1cc2c(c(O)c1-c1ccc(OC)c3c(OC)cc(C)cc13)C(C)N(C)C(C)C2
InChIInChI=1S/C26H31NO4/c1-14-10-19-18(8-9-20(29-5)24(19)21(11-14)30-6)25-22(31-7)13-17-12-15(2)27(4)16(3)23(17)26(25)28/h8-11,13,15-16,28H,12H2,1-7H3
InChIKeyJBWZTBPMUIIELC-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds4

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

7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol (PubChem CID 21362776) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol.

Molecular Properties

Compound Name7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
PubChem CID21362776
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
SMILESCOc1cc2c(c(O)c1-c1ccc(OC)c3c(OC)cc(C)cc13)C(C)N(C)C(C)C2
InChIInChI=1S/C26H31NO4/c1-14-10-19-18(8-9-20(29-5)24(19)21(11-14)30-6)25-22(31-7)13-17-12-15(2)27(4)16(3)23(17)26(25)28/h8-11,13,15-16,28H,12H2,1-7H3
InChIKeyJBWZTBPMUIIELC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The IUPAC name of 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol (CID 21362776) is 7-(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 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The canonical SMILES for 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol is COc1cc2c(c(O)c1-c1ccc(OC)c3c(OC)cc(C)cc13)C(C)N(C)C(C)C2.
What is the InChIKey of 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
The InChIKey is JBWZTBPMUIIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-14-10-19-18(8-9-20(29-5)24(19)21(11-14)30-6)25-22(31-7)13-17-12-15(2)27(4)16(3)23(17)26(25)28/h8-11,13,15-16,28H,12H2,1-7H3.
What are the key properties of 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol?
7-(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 7-(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 21362776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).