2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol

C20H23NO2 — CID 178067947

IUPAC2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(c1ccc(O)c2c1CCC2)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C20H23NO2/c1-13(17-7-8-20(23)19-4-2-3-18(17)19)21-10-9-14-11-16(22)6-5-15(14)12-21/h5-8,11,13,22-23H,2-4,9-10,12H2,1H3
InChIKeyITXHFXSYXQRMTC-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.71
Rot. Bonds2

About 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 178067947) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID178067947
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(c1ccc(O)c2c1CCC2)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C20H23NO2/c1-13(17-7-8-20(23)19-4-2-3-18(17)19)21-10-9-14-11-16(22)6-5-15(14)12-21/h5-8,11,13,22-23H,2-4,9-10,12H2,1H3
InChIKeyITXHFXSYXQRMTC-UHFFFAOYSA-N
XLogP3.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 178067947) is 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol is CC(c1ccc(O)c2c1CCC2)N1CCc2cc(O)ccc2C1.
What is the InChIKey of 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is ITXHFXSYXQRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-13(17-7-8-20(23)19-4-2-3-18(17)19)21-10-9-14-11-16(22)6-5-15(14)12-21/h5-8,11,13,22-23H,2-4,9-10,12H2,1H3.
What are the key properties of 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 309.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 178067947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).