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

C32H31ClN6O2 — CID 171066169

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

5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066169) has the molecular formula C32H31ClN6O2 and a molecular weight of 567.09 g/mol. Its IUPAC name is 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066169
• Molecular Formula: C32H31ClN6O2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.22
• IUPAC Name: 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C32H31ClN6O2/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-35-16-12-30(40)37-13-4-14-38-32-26-11-15-36-20-27(26)25-10-8-23(31(34)41)18-29(25)39-32/h1-3,5-11,15,17-18,20,35H,4,12-14,16,19H2,(H2,34,41)(H,37,40)(H,38,39)
• InChIKey: ZCPXFXWZHPNUFT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 122.03 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	567.09
LogP ≤ 5	5.30
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-carboxamide?

The IUPAC name of 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066169) is 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCCNC(=O)CCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12.

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

The InChIKey is ZCPXFXWZHPNUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-35-16-12-30(40)37-13-4-14-38-32-26-11-15-36-20-27(26)25-10-8-23(31(34)41)18-29(25)39-32/h1-3,5-11,15,17-18,20,35H,4,12-14,16,19H2,(H2,34,41)(H,37,40)(H,38,39).

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

5-[3-[3-[(3-chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 567.09 g/mol, XLogP of 5.30, 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-carboxamide is sourced from PubChem (CID 171066169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).