1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol

C30H36N2O2 — CID 11091722

IUPAC1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIInChI=1S/C30H36N2O2/c1-30(25-11-14-28(15-12-25)34-22-21-31-18-7-2-3-8-19-31)29-16-13-27(33)23-24(29)17-20-32(30)26-9-5-4-6-10-26/h4-6,9-16,23,33H,2-3,7-8,17-22H2,1H3
InChIKeyJIJPAWIWJLCFNW-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.97
Rot. Bonds6

About 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol

1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol (PubChem CID 11091722) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol
PubChem CID11091722
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIInChI=1S/C30H36N2O2/c1-30(25-11-14-28(15-12-25)34-22-21-31-18-7-2-3-8-19-31)29-16-13-27(33)23-24(29)17-20-32(30)26-9-5-4-6-10-26/h4-6,9-16,23,33H,2-3,7-8,17-22H2,1H3
InChIKeyJIJPAWIWJLCFNW-UHFFFAOYSA-N
XLogP5.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol (CID 11091722) is 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol?
The InChIKey is JIJPAWIWJLCFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-30(25-11-14-28(15-12-25)34-22-21-31-18-7-2-3-8-19-31)29-16-13-27(33)23-24(29)17-20-32(30)26-9-5-4-6-10-26/h4-6,9-16,23,33H,2-3,7-8,17-22H2,1H3.
What are the key properties of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol?
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol has a molecular weight of 456.63 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-methyl-2-phenyl-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11091722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).