methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C19H23N3O8S — CID 46274612

About methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46274612) has the molecular formula C19H23N3O8S and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 46274612
• Molecular Formula: C19H23N3O8S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.12
• IUPAC Name: methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: COC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O8S/c1-10-17(18(24)21-19(25)20-10)31(26,27)22-6-5-11-7-14(28-2)15(29-3)8-12(11)13(22)9-16(23)30-4/h7-8,13H,5-6,9H2,1-4H3,(H2,20,21,24,25)
• InChIKey: BZKAFKZCCJFZJX-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 147.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46274612) is methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O.

What is the InChIKey of methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is BZKAFKZCCJFZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O8S/c1-10-17(18(24)21-19(25)20-10)31(26,27)22-6-5-11-7-14(28-2)15(29-3)8-12(11)13(22)9-16(23)30-4/h7-8,13H,5-6,9H2,1-4H3,(H2,20,21,24,25).

What are the key properties of methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 453.47 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46274612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).