3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid

C23H23N5O5 — CID 130279131

IUPAC3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(NC3=CC4C=CC(=O)NC4C=C3)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C23H23N5O5/c1-14-2-4-15(5-3-14)13-28-21(26-22(32)27(23(28)33)11-10-20(30)31)24-17-7-8-18-16(12-17)6-9-19(29)25-18/h2-9,12,16,18H,10-11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,32)
InChIKeyAJYGSIDVKQGWOC-UHFFFAOYSA-N
MW449.47 g/mol
LogP0.77
Rot. Bonds7

About 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid

3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid (PubChem CID 130279131) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid
PubChem CID130279131
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid
SMILESCc1ccc(Cn2c(NC3=CC4C=CC(=O)NC4C=C3)nc(=O)n(CCC(=O)O)c2=O)cc1
InChIInChI=1S/C23H23N5O5/c1-14-2-4-15(5-3-14)13-28-21(26-22(32)27(23(28)33)11-10-20(30)31)24-17-7-8-18-16(12-17)6-9-19(29)25-18/h2-9,12,16,18H,10-11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,32)
InChIKeyAJYGSIDVKQGWOC-UHFFFAOYSA-N
XLogP0.77
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid (CID 130279131) is 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid is Cc1ccc(Cn2c(NC3=CC4C=CC(=O)NC4C=C3)nc(=O)n(CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid?
The InChIKey is AJYGSIDVKQGWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-14-2-4-15(5-3-14)13-28-21(26-22(32)27(23(28)33)11-10-20(30)31)24-17-7-8-18-16(12-17)6-9-19(29)25-18/h2-9,12,16,18H,10-11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,32).
What are the key properties of 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid?
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid has a molecular weight of 449.47 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-[(2-oxo-4a,8a-dihydro-1H-quinolin-6-yl)amino]-1,3,5-triazin-1-yl]propanoic acid is sourced from PubChem (CID 130279131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).