4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one

C21H21N3O4 — CID 2457710

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1nn(C)c(=O)c3ccccc13)CC2
InChIInChI=1S/C21H21N3O4/c1-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)24-9-8-13-10-17(27-2)18(28-3)11-14(13)12-24/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyVHCYYBYZKASKEU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.15
Rot. Bonds3

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one (PubChem CID 2457710) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one
PubChem CID2457710
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1nn(C)c(=O)c3ccccc13)CC2
InChIInChI=1S/C21H21N3O4/c1-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)24-9-8-13-10-17(27-2)18(28-3)11-14(13)12-24/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyVHCYYBYZKASKEU-UHFFFAOYSA-N
XLogP2.15
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649173
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 138808414
(3-aminopyrazin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209894
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one (CID 2457710) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one is COc1cc2c(cc1OC)CN(C(=O)c1nn(C)c(=O)c3ccccc13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one?
The InChIKey is VHCYYBYZKASKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)24-9-8-13-10-17(27-2)18(28-3)11-14(13)12-24/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one has a molecular weight of 379.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one is sourced from PubChem (CID 2457710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).