4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one

C20H21N5O4S — CID 66557535

IUPAC4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one
SMILESO=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)N1CCCc2ccccc21
InChIInChI=1S/C20H21N5O4S/c26-19(23-8-3-5-14-4-1-2-6-16(14)23)12-24-17-11-22-25(18(17)10-21-20(24)27)15-7-9-30(28,29)13-15/h1-2,4,6,10-11,15H,3,5,7-9,12-13H2
InChIKeyQZXPJGJYOJPVDY-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.93
Rot. Bonds3

About 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one (PubChem CID 66557535) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one
PubChem CID66557535
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one
SMILESO=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)N1CCCc2ccccc21
InChIInChI=1S/C20H21N5O4S/c26-19(23-8-3-5-14-4-1-2-6-16(14)23)12-24-17-11-22-25(18(17)10-21-20(24)27)15-7-9-30(28,29)13-15/h1-2,4,6,10-11,15H,3,5,7-9,12-13H2
InChIKeyQZXPJGJYOJPVDY-UHFFFAOYSA-N
XLogP0.93
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one (CID 66557535) is 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one is O=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)N1CCCc2ccccc21.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one?
The InChIKey is QZXPJGJYOJPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-19(23-8-3-5-14-4-1-2-6-16(14)23)12-24-17-11-22-25(18(17)10-21-20(24)27)15-7-9-30(28,29)13-15/h1-2,4,6,10-11,15H,3,5,7-9,12-13H2.
What are the key properties of 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one?
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one has a molecular weight of 427.49 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)pyrazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 66557535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).