6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C24H23N5O4S — CID 1284155

IUPAC6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]ncc3c(=O)n1-c1ccccc1)CC2
InChIInChI=1S/C24H23N5O4S/c1-32-19-10-15-8-9-28(13-16(15)11-20(19)33-2)21(30)14-34-24-26-22-18(12-25-27-22)23(31)29(24)17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,27)
InChIKeyXMQMGRIYYUYQQZ-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.80
Rot. Bonds6

About 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 1284155) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID1284155
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]ncc3c(=O)n1-c1ccccc1)CC2
InChIInChI=1S/C24H23N5O4S/c1-32-19-10-15-8-9-28(13-16(15)11-20(19)33-2)21(30)14-34-24-26-22-18(12-25-27-22)23(31)29(24)17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,27)
InChIKeyXMQMGRIYYUYQQZ-UHFFFAOYSA-N
XLogP2.80
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 1284155) is 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cc2c(cc1OC)CN(C(=O)CSc1nc3[nH]ncc3c(=O)n1-c1ccccc1)CC2.
What is the InChIKey of 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XMQMGRIYYUYQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-32-19-10-15-8-9-28(13-16(15)11-20(19)33-2)21(30)14-34-24-26-22-18(12-25-27-22)23(31)29(24)17-6-4-3-5-7-17/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,25,27).
What are the key properties of 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 477.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 1284155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).