2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

C22H19ClN4O3 — CID 155300811

IUPAC2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCN(C)c1c(Cl)ccc2c(=O)c3ccc(Nc4ccccc4)nc3n(CC(=O)O)c12
InChIInChI=1S/C22H19ClN4O3/c1-26(2)20-16(23)10-8-14-19(20)27(12-18(28)29)22-15(21(14)30)9-11-17(25-22)24-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyLTICLWVMXXXLPR-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (PubChem CID 155300811) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
PubChem CID155300811
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCN(C)c1c(Cl)ccc2c(=O)c3ccc(Nc4ccccc4)nc3n(CC(=O)O)c12
InChIInChI=1S/C22H19ClN4O3/c1-26(2)20-16(23)10-8-14-19(20)27(12-18(28)29)22-15(21(14)30)9-11-17(25-22)24-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyLTICLWVMXXXLPR-UHFFFAOYSA-N
XLogP4.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The IUPAC name of 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (CID 155300811) is 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.
What is the SMILES notation for 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The canonical SMILES for 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is CN(C)c1c(Cl)ccc2c(=O)c3ccc(Nc4ccccc4)nc3n(CC(=O)O)c12.
What is the InChIKey of 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The InChIKey is LTICLWVMXXXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-26(2)20-16(23)10-8-14-19(20)27(12-18(28)29)22-15(21(14)30)9-11-17(25-22)24-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid has a molecular weight of 422.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is sourced from PubChem (CID 155300811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).