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

C30H34ClN5O3 — CID 164915078

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

5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915078) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915078
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCC3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C30H34ClN5O3/c31-26-16-20(6-9-28(26)39-22-4-3-5-22)18-33-11-1-2-14-38-15-13-35-30-24-10-12-34-19-25(24)23-8-7-21(29(32)37)17-27(23)36-30/h6-10,12,16-17,19,22,33H,1-5,11,13-15,18H2,(H2,32,37)(H,35,36)
• InChIKey: SRKWBNXTMZQFGN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915078) is 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCC3)c(Cl)c1)c1ccncc12.

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

The InChIKey is SRKWBNXTMZQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c31-26-16-20(6-9-28(26)39-22-4-3-5-22)18-33-11-1-2-14-38-15-13-35-30-24-10-12-34-19-25(24)23-8-7-21(29(32)37)17-27(23)36-30/h6-10,12,16-17,19,22,33H,1-5,11,13-15,18H2,(H2,32,37)(H,35,36).

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

5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).