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

C33H33ClN6O — CID 171066442

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

5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066442) has the molecular formula C33H33ClN6O and a molecular weight of 565.12 g/mol. Its IUPAC name is 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066442
• Molecular Formula: C33H33ClN6O
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.24
• IUPAC Name: 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCNCC1CC(NCc3ccc(-c4ccccc4)c(Cl)c3)C1)c1ccncc12
• InChI: InChI=1S/C33H33ClN6O/c34-30-16-21(6-8-26(30)23-4-2-1-3-5-23)19-39-25-14-22(15-25)18-37-12-13-38-33-28-10-11-36-20-29(28)27-9-7-24(32(35)41)17-31(27)40-33/h1-11,16-17,20,22,25,37,39H,12-15,18-19H2,(H2,35,41)(H,38,40)
• InChIKey: WAVGOWCPFNTJAS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 104.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	5.77
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-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066442) is 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCC1CC(NCc3ccc(-c4ccccc4)c(Cl)c3)C1)c1ccncc12.

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

The InChIKey is WAVGOWCPFNTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O/c34-30-16-21(6-8-26(30)23-4-2-1-3-5-23)19-39-25-14-22(15-25)18-37-12-13-38-33-28-10-11-36-20-29(28)27-9-7-24(32(35)41)17-31(27)40-33/h1-11,16-17,20,22,25,37,39H,12-15,18-19H2,(H2,35,41)(H,38,40).

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

5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-[(3-chloro-4-phenylphenyl)methylamino]cyclobutyl]methylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).