3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid

C20H15N3O3 — CID 123253179

IUPAC3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3c(=O)[nH]c4ncccc4c3c2)c1
InChIInChI=1S/C20H15N3O3/c24-19-16-7-6-14(10-17(16)15-5-2-8-21-18(15)23-19)22-11-12-3-1-4-13(9-12)20(25)26/h1-10,22H,11H2,(H,25,26)(H,21,23,24)
InChIKeyPCUDKAXRXDWJKB-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.39
Rot. Bonds4

About 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid

3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid (PubChem CID 123253179) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
PubChem CID123253179
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3c(=O)[nH]c4ncccc4c3c2)c1
InChIInChI=1S/C20H15N3O3/c24-19-16-7-6-14(10-17(16)15-5-2-8-21-18(15)23-19)22-11-12-3-1-4-13(9-12)20(25)26/h1-10,22H,11H2,(H,25,26)(H,21,23,24)
InChIKeyPCUDKAXRXDWJKB-UHFFFAOYSA-N
XLogP3.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid
CID 58167949
9-[(3-fluorophenyl)methylamino]-5H-benzo[c][1,8]naphthyridin-6-one
CID 58167977
3-[[[2-(methylcarbamoyl)-4-pyridinyl]amino]methyl]benzoic acid
CID 60893530
3-[[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]methyl]benzoic acid
CID 60893712
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
9-[benzyl(ethyl)amino]-5H-benzo[c][1,8]naphthyridin-6-one
CID 58168355

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid (CID 123253179) is 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc3c(=O)[nH]c4ncccc4c3c2)c1.
What is the InChIKey of 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid?
The InChIKey is PCUDKAXRXDWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-19-16-7-6-14(10-17(16)15-5-2-8-21-18(15)23-19)22-11-12-3-1-4-13(9-12)20(25)26/h1-10,22H,11H2,(H,25,26)(H,21,23,24).
What are the key properties of 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid?
3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-oxo-5H-benzo[c][1,8]naphthyridin-9-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 123253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).