[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C20H24N2O4 — CID 125179047

IUPAC[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cccc(C(=O)N2Cc3ccccc3[C@@H](O)C2)c1OCCCN
InChIInChI=1S/C20H24N2O4/c1-25-18-9-4-8-16(19(18)26-11-5-10-21)20(24)22-12-14-6-2-3-7-15(14)17(23)13-22/h2-4,6-9,17,23H,5,10-13,21H2,1H3/t17-/m0/s1
InChIKeyVLWVNUAPVAIRJT-KRWDZBQOSA-N
MW356.42 g/mol
LogP2.11
Rot. Bonds6

About [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 125179047) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID125179047
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cccc(C(=O)N2Cc3ccccc3[C@@H](O)C2)c1OCCCN
InChIInChI=1S/C20H24N2O4/c1-25-18-9-4-8-16(19(18)26-11-5-10-21)20(24)22-12-14-6-2-3-7-15(14)17(23)13-22/h2-4,6-9,17,23H,5,10-13,21H2,1H3/t17-/m0/s1
InChIKeyVLWVNUAPVAIRJT-KRWDZBQOSA-N
XLogP2.11
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-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 [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 125179047) is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cccc(C(=O)N2Cc3ccccc3[C@@H](O)C2)c1OCCCN.
What is the InChIKey of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VLWVNUAPVAIRJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-25-18-9-4-8-16(19(18)26-11-5-10-21)20(24)22-12-14-6-2-3-7-15(14)17(23)13-22/h2-4,6-9,17,23H,5,10-13,21H2,1H3/t17-/m0/s1.
What are the key properties of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 356.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 125179047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).