6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

C22H20N6O3 — CID 3239173

IUPAC6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIInChI=1S/C22H20N6O3/c1-31-17-9-4-8-16(12-17)28-21-20(24-25-28)22(30)26(14-23-21)13-19(29)27-11-5-7-15-6-2-3-10-18(15)27/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3
InChIKeyNPXANSQLLXOBDH-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.97
Rot. Bonds4

About 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3239173) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID3239173
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIInChI=1S/C22H20N6O3/c1-31-17-9-4-8-16(12-17)28-21-20(24-25-28)22(30)26(14-23-21)13-19(29)27-11-5-7-15-6-2-3-10-18(15)27/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3
InChIKeyNPXANSQLLXOBDH-UHFFFAOYSA-N
XLogP1.97
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 3239173) is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is COc1cccc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1.
What is the InChIKey of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NPXANSQLLXOBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-17-9-4-8-16(12-17)28-21-20(24-25-28)22(30)26(14-23-21)13-19(29)27-11-5-7-15-6-2-3-10-18(15)27/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3.
What are the key properties of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 416.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3239173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).