N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

C18H26N2O4 — CID 108941425

IUPACN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCCCCNC(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C18H26N2O4/c1-4-5-7-19-17(21)11-18(22)20-8-6-13-9-15(23-2)16(24-3)10-14(13)12-20/h9-10H,4-8,11-12H2,1-3H3,(H,19,21)
InChIKeySALZAXTVNJRUFJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.89
Rot. Bonds7

About N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (PubChem CID 108941425) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
PubChem CID108941425
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCCCCNC(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C18H26N2O4/c1-4-5-7-19-17(21)11-18(22)20-8-6-13-9-15(23-2)16(24-3)10-14(13)12-20/h9-10H,4-8,11-12H2,1-3H3,(H,19,21)
InChIKeySALZAXTVNJRUFJ-UHFFFAOYSA-N
XLogP1.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
1-butyl-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111761416
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
CID 111268781
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxohexanamide
CID 10435447
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The IUPAC name of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (CID 108941425) is N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The canonical SMILES for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is CCCCNC(=O)CC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The InChIKey is SALZAXTVNJRUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-5-7-19-17(21)11-18(22)20-8-6-13-9-15(23-2)16(24-3)10-14(13)12-20/h9-10H,4-8,11-12H2,1-3H3,(H,19,21).
What are the key properties of N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide has a molecular weight of 334.42 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is sourced from PubChem (CID 108941425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).