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

C31H39N3O2 — CID 10885394

IUPAC2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3
InChIKeyRPGDQMYAMWXMLX-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.65
Rot. Bonds7

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

2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10885394) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID10885394
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIInChI=1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3
InChIKeyRPGDQMYAMWXMLX-UHFFFAOYSA-N
XLogP5.65
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10885394) is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is RPGDQMYAMWXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 485.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10885394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).