7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C20H23N3O5S — CID 135947908

IUPAC7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)nc3n(c1=O)CCCS3)N(C(C)=O)CC2
InChIInChI=1S/C20H23N3O5S/c1-11(24)22-7-5-12-9-14(27-2)15(28-3)10-13(12)17(22)16-18(25)21-20-23(19(16)26)6-4-8-29-20/h9-10,17,25H,4-8H2,1-3H3/t17-/m1/s1
InChIKeyPSFJJPBTWNYZMO-QGZVFWFLSA-N
MW417.49 g/mol
LogP1.96
Rot. Bonds3

About 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 135947908) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID135947908
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)nc3n(c1=O)CCCS3)N(C(C)=O)CC2
InChIInChI=1S/C20H23N3O5S/c1-11(24)22-7-5-12-9-14(27-2)15(28-3)10-13(12)17(22)16-18(25)21-20-23(19(16)26)6-4-8-29-20/h9-10,17,25H,4-8H2,1-3H3/t17-/m1/s1
InChIKeyPSFJJPBTWNYZMO-QGZVFWFLSA-N
XLogP1.96
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one with MolForge

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Related Compounds

1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
3-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-8-methyl-1H-quinolin-2-one
CID 43817017
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163117846
1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 1069758
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 135947908) is 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is COc1cc2c(cc1OC)[C@H](c1c(O)nc3n(c1=O)CCCS3)N(C(C)=O)CC2.
What is the InChIKey of 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is PSFJJPBTWNYZMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11(24)22-7-5-12-9-14(27-2)15(28-3)10-13(12)17(22)16-18(25)21-20-23(19(16)26)6-4-8-29-20/h9-10,17,25H,4-8H2,1-3H3/t17-/m1/s1.
What are the key properties of 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 417.49 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-8-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 135947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).