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

C31H38N2O2 — CID 11102748

IUPAC1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C31H38N2O2/c1-23(2)24-6-10-27(11-7-24)33-19-16-25-22-28(34)12-15-30(25)31(33,3)26-8-13-29(14-9-26)35-21-20-32-17-4-5-18-32/h6-15,22-23,34H,4-5,16-21H2,1-3H3
InChIKeyLNBPRSYIRUMTPD-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.32
Rot. Bonds7

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

1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11102748) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11102748
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C31H38N2O2/c1-23(2)24-6-10-27(11-7-24)33-19-16-25-22-28(34)12-15-30(25)31(33,3)26-8-13-29(14-9-26)35-21-20-32-17-4-5-18-32/h6-15,22-23,34H,4-5,16-21H2,1-3H3
InChIKeyLNBPRSYIRUMTPD-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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11102748) is 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is LNBPRSYIRUMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-23(2)24-6-10-27(11-7-24)33-19-16-25-22-28(34)12-15-30(25)31(33,3)26-8-13-29(14-9-26)35-21-20-32-17-4-5-18-32/h6-15,22-23,34H,4-5,16-21H2,1-3H3.
What are the key properties of 1-methyl-2-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
1-methyl-2-(4-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-(4-propan-2-ylphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11102748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).