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

C29H34N2O2 — CID 11037591

IUPAC1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-22-5-9-25(10-6-22)31-18-15-23-21-26(32)11-14-28(23)29(31,2)24-7-12-27(13-8-24)33-20-19-30-16-3-4-17-30/h5-14,21,32H,3-4,15-20H2,1-2H3
InChIKeyGBFZZWRAKSCSNO-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.50
Rot. Bonds6

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

1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11037591) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11037591
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-22-5-9-25(10-6-22)31-18-15-23-21-26(32)11-14-28(23)29(31,2)24-7-12-27(13-8-24)33-20-19-30-16-3-4-17-30/h5-14,21,32H,3-4,15-20H2,1-2H3
InChIKeyGBFZZWRAKSCSNO-UHFFFAOYSA-N
XLogP5.50
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11037591) is 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is GBFZZWRAKSCSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-22-5-9-25(10-6-22)31-18-15-23-21-26(32)11-14-28(23)29(31,2)24-7-12-27(13-8-24)33-20-19-30-16-3-4-17-30/h5-14,21,32H,3-4,15-20H2,1-2H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 442.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11037591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).