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

C32H29ClN4O4 — CID 171066026

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

6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066026) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 171066026
• Molecular Formula: C32H29ClN4O4
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.19
• IUPAC Name: 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H29ClN4O4/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-15-12-30(38)36-13-4-16-37-29-18-23(32(40)41)8-10-25(29)27-20-35-14-11-26(27)31(37)39/h1-3,5-11,14,17-18,20,34H,4,12-13,15-16,19H2,(H,36,38)(H,40,41)
• InChIKey: ZMYMTCKUZSBHJM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066026) is 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(CCNCc1ccc(-c2ccccc2)c(Cl)c1)NCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21.

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

The InChIKey is ZMYMTCKUZSBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-34-15-12-30(38)36-13-4-16-37-29-18-23(32(40)41)8-10-25(29)27-20-35-14-11-26(27)31(37)39/h1-3,5-11,14,17-18,20,34H,4,12-13,15-16,19H2,(H,36,38)(H,40,41).

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

6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 569.06 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).