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

C20H30N2O5 — CID 108959684

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOCCCNC(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H30N2O5/c1-20(2,18(23)21-8-6-10-25-3)19(24)22-9-7-14-11-16(26-4)17(27-5)12-15(14)13-22/h11-12H,6-10,13H2,1-5H3,(H,21,23)
InChIKeyXKLIIFCUQQBURP-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.77
Rot. Bonds8

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

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108959684) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108959684
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOCCCNC(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H30N2O5/c1-20(2,18(23)21-8-6-10-25-3)19(24)22-9-7-14-11-16(26-4)17(27-5)12-15(14)13-22/h11-12H,6-10,13H2,1-5H3,(H,21,23)
InChIKeyXKLIIFCUQQBURP-UHFFFAOYSA-N
XLogP1.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108963674
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
2-amino-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]acetamide
CID 119321444
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109103448
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide (CID 108959684) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide is COCCCNC(=O)C(C)(C)C(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is XKLIIFCUQQBURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,18(23)21-8-6-10-25-3)19(24)22-9-7-14-11-16(26-4)17(27-5)12-15(14)13-22/h11-12H,6-10,13H2,1-5H3,(H,21,23).
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 378.47 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108959684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).