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

C28H32N2O2 — CID 11812018

IUPAC1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIInChI=1S/C28H32N2O2/c1-28(23-9-12-26(13-10-23)32-20-19-29-16-5-6-17-29)27-14-11-25(31)21-22(27)15-18-30(28)24-7-3-2-4-8-24/h2-4,7-14,21,31H,5-6,15-20H2,1H3
InChIKeyKGQWKZWULKLXAQ-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.19
Rot. Bonds6

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

1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11812018) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11812018
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIInChI=1S/C28H32N2O2/c1-28(23-9-12-26(13-10-23)32-20-19-29-16-5-6-17-29)27-14-11-25(31)21-22(27)15-18-30(28)24-7-3-2-4-8-24/h2-4,7-14,21,31H,5-6,15-20H2,1H3
InChIKeyKGQWKZWULKLXAQ-UHFFFAOYSA-N
XLogP5.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11812018) is 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1.
What is the InChIKey of 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is KGQWKZWULKLXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-28(23-9-12-26(13-10-23)32-20-19-29-16-5-6-17-29)27-14-11-25(31)21-22(27)15-18-30(28)24-7-3-2-4-8-24/h2-4,7-14,21,31H,5-6,15-20H2,1H3.
What are the key properties of 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 428.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).