2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid

C25H24N2O3 — CID 87945132

IUPAC2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(-c2ccc(C)cc2)c2cc3ccccc3nc2n(C)c1=O
InChIInChI=1S/C25H24N2O3/c1-4-7-18(25(29)30)22-21(16-12-10-15(2)11-13-16)19-14-17-8-5-6-9-20(17)26-23(19)27(3)24(22)28/h5-6,8-14,18H,4,7H2,1-3H3,(H,29,30)
InChIKeyQWCOQIVUINDKGS-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.03
Rot. Bonds5

About 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid

2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid (PubChem CID 87945132) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid
PubChem CID87945132
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(-c2ccc(C)cc2)c2cc3ccccc3nc2n(C)c1=O
InChIInChI=1S/C25H24N2O3/c1-4-7-18(25(29)30)22-21(16-12-10-15(2)11-13-16)19-14-17-8-5-6-9-20(17)26-23(19)27(3)24(22)28/h5-6,8-14,18H,4,7H2,1-3H3,(H,29,30)
InChIKeyQWCOQIVUINDKGS-UHFFFAOYSA-N
XLogP5.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid?
The IUPAC name of 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid (CID 87945132) is 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid?
The canonical SMILES for 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid is CCCC(C(=O)O)c1c(-c2ccc(C)cc2)c2cc3ccccc3nc2n(C)c1=O.
What is the InChIKey of 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid?
The InChIKey is QWCOQIVUINDKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-7-18(25(29)30)22-21(16-12-10-15(2)11-13-16)19-14-17-8-5-6-9-20(17)26-23(19)27(3)24(22)28/h5-6,8-14,18H,4,7H2,1-3H3,(H,29,30).
What are the key properties of 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid?
2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid has a molecular weight of 400.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(4-methylphenyl)-2-oxobenzo[b][1,8]naphthyridin-3-yl]pentanoic acid is sourced from PubChem (CID 87945132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).