7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C24H23N3O3S — CID 2407054

IUPAC7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2
InChIInChI=1S/C24H23N3O3S/c1-29-21-10-17-8-9-26(13-18(17)11-22(21)30-2)14-19-12-23(28)27-20(15-31-24(27)25-19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
InChIKeyVFRDXCBWVINWGI-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.00
Rot. Bonds5

About 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2407054) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2407054
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2
InChIInChI=1S/C24H23N3O3S/c1-29-21-10-17-8-9-26(13-18(17)11-22(21)30-2)14-19-12-23(28)27-20(15-31-24(27)25-19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3
InChIKeyVFRDXCBWVINWGI-UHFFFAOYSA-N
XLogP4.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2407054) is 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2.
What is the InChIKey of 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VFRDXCBWVINWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-29-21-10-17-8-9-26(13-18(17)11-22(21)30-2)14-19-12-23(28)27-20(15-31-24(27)25-19)16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3.
What are the key properties of 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 433.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2407054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).