2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide

C16H24N2O4 — CID 125482427

IUPAC2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)NCCCO)NCC2
InChIInChI=1S/C16H24N2O4/c1-21-14-8-11-4-6-17-13(12(11)9-15(14)22-2)10-16(20)18-5-3-7-19/h8-9,13,17,19H,3-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyWAKHOVWVFWORQO-ZDUSSCGKSA-N
MW308.38 g/mol
LogP0.78
Rot. Bonds7

About 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide

2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 125482427) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
PubChem CID125482427
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
SMILESCOc1cc2c(cc1OC)[C@H](CC(=O)NCCCO)NCC2
InChIInChI=1S/C16H24N2O4/c1-21-14-8-11-4-6-17-13(12(11)9-15(14)22-2)10-16(20)18-5-3-7-19/h8-9,13,17,19H,3-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyWAKHOVWVFWORQO-ZDUSSCGKSA-N
XLogP0.78
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 124801047
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N-propylacetamide
CID 112509705
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
N-cyclopropyl-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509703
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
1-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3-dimethylbutan-2-one
CID 102058365
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
1-(4-chlorophenyl)-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanone
CID 102058360
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110647716
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide (CID 125482427) is 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide is COc1cc2c(cc1OC)[C@H](CC(=O)NCCCO)NCC2.
What is the InChIKey of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is WAKHOVWVFWORQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-21-14-8-11-4-6-17-13(12(11)9-15(14)22-2)10-16(20)18-5-3-7-19/h8-9,13,17,19H,3-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide?
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 308.38 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 125482427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).