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

C30H37N3O2 — CID 11826815

IUPAC2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C30H37N3O2/c1-30(24-9-12-28(13-10-24)35-20-19-32-16-4-5-17-32)29-14-11-27(34)21-23(29)15-18-33(30)26-8-6-7-25(22-26)31(2)3/h6-14,21-22,34H,4-5,15-20H2,1-3H3
InChIKeyLRBZQKOFLDXLHL-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.26
Rot. Bonds7

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

2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 11826815) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID11826815
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C30H37N3O2/c1-30(24-9-12-28(13-10-24)35-20-19-32-16-4-5-17-32)29-14-11-27(34)21-23(29)15-18-33(30)26-8-6-7-25(22-26)31(2)3/h6-14,21-22,34H,4-5,15-20H2,1-3H3
InChIKeyLRBZQKOFLDXLHL-UHFFFAOYSA-N
XLogP5.26
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.26
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-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 11826815) is 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is LRBZQKOFLDXLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-30(24-9-12-28(13-10-24)35-20-19-32-16-4-5-17-32)29-14-11-27(34)21-23(29)15-18-33(30)26-8-6-7-25(22-26)31(2)3/h6-14,21-22,34H,4-5,15-20H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 471.65 g/mol, XLogP of 5.26, 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-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 11826815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).