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

C20H24N2O4 — CID 125179048

IUPAC[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-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-/m1/s1
InChIKeyVLWVNUAPVAIRJT-QGZVFWFLSA-N
MW356.42 g/mol
LogP2.11
Rot. Bonds6

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

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 125179048) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID125179048
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-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-/m1/s1
InChIKeyVLWVNUAPVAIRJT-QGZVFWFLSA-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]-[(4S)-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

Related Compounds

[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125177872
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
CID 126433817
4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
CID 118770092
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70774986
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[2-(hydroxymethyl)phenyl]naphthalen-1-yl]methanone
CID 175641868
2-(3-aminopropoxy)-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 118774344
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
2-amino-1-(4-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 15884745
[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)methanone
CID 118787003

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 125179048) is [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-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]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VLWVNUAPVAIRJT-QGZVFWFLSA-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-/m1/s1.
What are the key properties of [2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-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]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 125179048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).