(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone

C27H23NO3 — CID 175641868

IUPAC(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2CO)c2ccccc12)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C27H23NO3/c29-17-19-8-2-3-9-20(19)24-13-14-25(23-12-6-5-11-22(23)24)27(31)28-15-18-7-1-4-10-21(18)26(30)16-28/h1-14,26,29-30H,15-17H2
InChIKeyVQFJYHBFZSHXLH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.69
Rot. Bonds3

About (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone

(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone (PubChem CID 175641868) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone
PubChem CID175641868
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2CO)c2ccccc12)N1Cc2ccccc2C(O)C1
InChIInChI=1S/C27H23NO3/c29-17-19-8-2-3-9-20(19)24-13-14-25(23-12-6-5-11-22(23)24)27(31)28-15-18-7-1-4-10-21(18)26(30)16-28/h1-14,26,29-30H,15-17H2
InChIKeyVQFJYHBFZSHXLH-UHFFFAOYSA-N
XLogP4.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone?
The IUPAC name of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone (CID 175641868) is (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone.
What is the SMILES notation for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone?
The canonical SMILES for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone is O=C(c1ccc(-c2ccccc2CO)c2ccccc12)N1Cc2ccccc2C(O)C1.
What is the InChIKey of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone?
The InChIKey is VQFJYHBFZSHXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c29-17-19-8-2-3-9-20(19)24-13-14-25(23-12-6-5-11-22(23)24)27(31)28-15-18-7-1-4-10-21(18)26(30)16-28/h1-14,26,29-30H,15-17H2.
What are the key properties of (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone?
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone is sourced from PubChem (CID 175641868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).