5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C32H30ClN5O3 — CID 171066148

About 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066148) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 171066148
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12
• InChI: InChI=1S/C32H30ClN5O3/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-16-12-30(39)36-13-4-14-37-31-26-11-15-35-20-27(26)25-10-8-23(32(40)41)18-29(25)38-31/h1-3,5-11,15,17-18,20,34H,4,12-14,16,19H2,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: BWLPEACXWIKMOE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066148) is 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12.

What is the InChIKey of 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is BWLPEACXWIKMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-16-12-30(39)36-13-4-14-37-31-26-11-15-35-20-27(26)25-10-8-23(32(40)41)18-29(25)38-31/h1-3,5-11,15,17-18,20,34H,4,12-14,16,19H2,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?

5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 568.08 g/mol, XLogP of 5.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).