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

C23H22N6O2 — CID 3239913

IUPAC6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIInChI=1S/C23H22N6O2/c1-16-8-10-17(11-9-16)13-29-22-21(25-26-29)23(31)27(15-24-22)14-20(30)28-12-4-6-18-5-2-3-7-19(18)28/h2-3,5,7-11,15H,4,6,12-14H2,1H3
InChIKeyYAXIGPFJBKKWHR-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.32
Rot. Bonds4

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

6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3239913) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3239913
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIInChI=1S/C23H22N6O2/c1-16-8-10-17(11-9-16)13-29-22-21(25-26-29)23(31)27(15-24-22)14-20(30)28-12-4-6-18-5-2-3-7-19(18)28/h2-3,5,7-11,15H,4,6,12-14H2,1H3
InChIKeyYAXIGPFJBKKWHR-UHFFFAOYSA-N
XLogP2.32
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 3239913) is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1.
What is the InChIKey of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YAXIGPFJBKKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-16-8-10-17(11-9-16)13-29-22-21(25-26-29)23(31)27(15-24-22)14-20(30)28-12-4-6-18-5-2-3-7-19(18)28/h2-3,5,7-11,15H,4,6,12-14H2,1H3.
What are the key properties of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one?
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 414.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3239913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).