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

C31H35N7O2 — CID 171066289

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

5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066289) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171066289
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: N#Cc1cc(CNCCCCNCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)ccc1OC1CCC1
• InChI: InChI=1S/C31H35N7O2/c32-18-23-16-21(6-9-29(23)40-24-4-3-5-24)19-35-12-2-1-11-34-14-15-37-31-26-10-13-36-20-27(26)25-8-7-22(30(33)39)17-28(25)38-31/h6-10,13,16-17,20,24,34-35H,1-5,11-12,14-15,19H2,(H2,33,39)(H,37,38)
• InChIKey: FKUMQIQPVBDFEZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 137.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066289) is 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#Cc1cc(CNCCCCNCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)ccc1OC1CCC1.

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

The InChIKey is FKUMQIQPVBDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c32-18-23-16-21(6-9-29(23)40-24-4-3-5-24)19-35-12-2-1-11-34-14-15-37-31-26-10-13-36-20-27(26)25-8-7-22(30(33)39)17-28(25)38-31/h6-10,13,16-17,20,24,34-35H,1-5,11-12,14-15,19H2,(H2,33,39)(H,37,38).

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

5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-cyano-4-cyclobutyloxyphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).