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

C30H33ClN4O4 — CID 164915274

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

5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915274) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 164915274
• Molecular Formula: C30H33ClN4O4
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.22
• IUPAC Name: 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CCC3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C30H33ClN4O4/c31-26-16-20(6-9-28(26)39-22-4-3-5-22)18-32-11-1-2-14-38-15-13-34-29-24-10-12-33-19-25(24)23-8-7-21(30(36)37)17-27(23)35-29/h6-10,12,16-17,19,22,32H,1-5,11,13-15,18H2,(H,34,35)(H,36,37)
• InChIKey: XBOHQXULVSSBPU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 105.60 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	549.07
LogP ≤ 5	6.06
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-carboxylic acid?

The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915274) is 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

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

The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(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-carboxylic acid?

The InChIKey is XBOHQXULVSSBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c31-26-16-20(6-9-28(26)39-22-4-3-5-22)18-32-11-1-2-14-38-15-13-34-29-24-10-12-33-19-25(24)23-8-7-21(30(36)37)17-27(23)35-29/h6-10,12,16-17,19,22,32H,1-5,11,13-15,18H2,(H,34,35)(H,36,37).

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

5-[2-[4-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 6.06, 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-carboxylic acid is sourced from PubChem (CID 164915274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).