1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C31H38N2O2 — CID 10906792

IUPAC1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C31H38N2O2/c1-23(2)24-7-6-8-27(21-24)33-18-15-25-22-28(34)11-14-30(25)31(33,3)26-9-12-29(13-10-26)35-20-19-32-16-4-5-17-32/h6-14,21-23,34H,4-5,15-20H2,1-3H3
InChIKeyRDIVKLCDHOMBBM-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.32
Rot. Bonds7

About 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10906792) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID10906792
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C31H38N2O2/c1-23(2)24-7-6-8-27(21-24)33-18-15-25-22-28(34)11-14-30(25)31(33,3)26-9-12-29(13-10-26)35-20-19-32-16-4-5-17-32/h6-14,21-23,34H,4-5,15-20H2,1-3H3
InChIKeyRDIVKLCDHOMBBM-UHFFFAOYSA-N
XLogP6.32
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol with MolForge

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Related Compounds

2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
CID 10939453
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
methyl (E)-3-[4-[6-hydroxy-1-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
CID 118166865
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
4-[2-(4-chlorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenol
CID 11731661
CID 161147503
CID 161147503
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419
(1R,3'S)-3'-[4-(2-piperidin-1-ylethoxy)phenyl]-1,1'-spirobi[2,3-dihydroindene]-5,5'-diol
CID 10434170
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10906792) is 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is RDIVKLCDHOMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-23(2)24-7-6-8-27(21-24)33-18-15-25-22-28(34)11-14-30(25)31(33,3)26-9-12-29(13-10-26)35-20-19-32-16-4-5-17-32/h6-14,21-23,34H,4-5,15-20H2,1-3H3.
What are the key properties of 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 470.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10906792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).