5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide

C21H25N3O5 — CID 109103448

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cncc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H25N3O5/c1-27-7-5-23-20(25)15-8-16(12-22-11-15)21(26)24-6-4-14-9-18(28-2)19(29-3)10-17(14)13-24/h8-12H,4-7,13H2,1-3H3,(H,23,25)
InChIKeyGUBVCSGHEIQNHG-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.67
Rot. Bonds7

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 109103448) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
PubChem CID109103448
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide
SMILESCOCCNC(=O)c1cncc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H25N3O5/c1-27-7-5-23-20(25)15-8-16(12-22-11-15)21(26)24-6-4-14-9-18(28-2)19(29-3)10-17(14)13-24/h8-12H,4-7,13H2,1-3H3,(H,23,25)
InChIKeyGUBVCSGHEIQNHG-UHFFFAOYSA-N
XLogP1.67
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103395
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
N-(2-methoxyethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103444
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111268810
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109103429
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 74245915

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 109103448) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1cncc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide?
The InChIKey is GUBVCSGHEIQNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-7-5-23-20(25)15-8-16(12-22-11-15)21(26)24-6-4-14-9-18(28-2)19(29-3)10-17(14)13-24/h8-12H,4-7,13H2,1-3H3,(H,23,25).
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 109103448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).