6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one

C20H25N3O6S — CID 94104533

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)CC2
InChIInChI=1S/C20H25N3O6S/c1-28-17-9-13-5-7-22(11-14(13)10-18(17)29-2)20(25)16-3-4-19(24)23(21-16)15-6-8-30(26,27)12-15/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeySGLISDDGMUFBTD-HNNXBMFYSA-N
MW435.50 g/mol
LogP0.75
Rot. Bonds4

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one (PubChem CID 94104533) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
PubChem CID94104533
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)CC2
InChIInChI=1S/C20H25N3O6S/c1-28-17-9-13-5-7-22(11-14(13)10-18(17)29-2)20(25)16-3-4-19(24)23(21-16)15-6-8-30(26,27)12-15/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeySGLISDDGMUFBTD-HNNXBMFYSA-N
XLogP0.75
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55588982
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
CID 51662478
6-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 95389723
2-(1,1-dioxothiolan-3-yl)-6-(3-ethylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 55655130
6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 42906130
6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 30238305
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-phenylmorpholine-4-carbonyl]-4,5-dihydropyridazin-3-one
CID 35261734
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 51855671
1-(1,1-dioxothiolan-3-yl)-N-(6-methoxy-3-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4879009

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one (CID 94104533) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one is COc1cc2c(cc1OC)CN(C(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)CC2.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
The InChIKey is SGLISDDGMUFBTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-28-17-9-13-5-7-22(11-14(13)10-18(17)29-2)20(25)16-3-4-19(24)23(21-16)15-6-8-30(26,27)12-15/h9-10,15H,3-8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one has a molecular weight of 435.50 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 94104533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).