(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone

C21H28N4O3 — CID 109124705

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nn1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)7-9-22-20-6-5-17(23-24-20)21(26)25-10-8-15-11-18(27-3)19(28-4)12-16(15)13-25/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,22,24)
InChIKeyLNYOJGJWZCZLFG-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds7

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone (PubChem CID 109124705) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
PubChem CID109124705
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nn1)CC2
InChIInChI=1S/C21H28N4O3/c1-14(2)7-9-22-20-6-5-17(23-24-20)21(26)25-10-8-15-11-18(27-3)19(28-4)12-16(15)13-25/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,22,24)
InChIKeyLNYOJGJWZCZLFG-UHFFFAOYSA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311178
[6-(3-methylbutylamino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111959
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200585
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
N-(3,4-dimethoxyphenyl)-6-(3-methylbutylamino)pyridazine-3-carboxamide
CID 109125202
(4-methylpiperazin-1-yl)-[6-(2-methylpropylamino)pyridazin-3-yl]methanone
CID 109110976
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylpyridazin-3-one
CID 121066932
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272215

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone (CID 109124705) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc(NCCC(C)C)nn1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The InChIKey is LNYOJGJWZCZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14(2)7-9-22-20-6-5-17(23-24-20)21(26)25-10-8-15-11-18(27-3)19(28-4)12-16(15)13-25/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,22,24).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone is sourced from PubChem (CID 109124705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).