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

C28H32N2O3 — CID 11026647

IUPAC2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIInChI=1S/C28H32N2O3/c1-28(22-7-10-26(11-8-22)33-18-17-29-14-2-3-15-29)27-12-9-25(32)19-21(27)13-16-30(28)23-5-4-6-24(31)20-23/h4-12,19-20,31-32H,2-3,13-18H2,1H3
InChIKeyCOAUZXWBCIRBQG-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.90
Rot. Bonds6

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

2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11026647) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11026647
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIInChI=1S/C28H32N2O3/c1-28(22-7-10-26(11-8-22)33-18-17-29-14-2-3-15-29)27-12-9-25(32)19-21(27)13-16-30(28)23-5-4-6-24(31)20-23/h4-12,19-20,31-32H,2-3,13-18H2,1H3
InChIKeyCOAUZXWBCIRBQG-UHFFFAOYSA-N
XLogP4.90
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11026647) is 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is COAUZXWBCIRBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-28(22-7-10-26(11-8-22)33-18-17-29-14-2-3-15-29)27-12-9-25(32)19-21(27)13-16-30(28)23-5-4-6-24(31)20-23/h4-12,19-20,31-32H,2-3,13-18H2,1H3.
What are the key properties of 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 444.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11026647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).