5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

C30H30F3N3O5 — CID 164915151

IUPAC5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(OC(F)(F)F)cc(C3CC3)c1)c1ccncc12
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)41-23-14-19(13-22(15-23)20-3-4-20)17-34-8-1-2-10-39-11-12-40-28-25-7-9-35-18-26(25)24-6-5-21(29(37)38)16-27(24)36-28/h5-7,9,13-16,18,20,34H,1-4,8,10-12,17H2,(H,37,38)
InChIKeyQIYSFZUFUMZRFH-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.22
Rot. Bonds14

About 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915151) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915151
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(OC(F)(F)F)cc(C3CC3)c1)c1ccncc12
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)41-23-14-19(13-22(15-23)20-3-4-20)17-34-8-1-2-10-39-11-12-40-28-25-7-9-35-18-26(25)24-6-5-21(29(37)38)16-27(24)36-28/h5-7,9,13-16,18,20,34H,1-4,8,10-12,17H2,(H,37,38)
InChIKeyQIYSFZUFUMZRFH-UHFFFAOYSA-N
XLogP6.22
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915151) is 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1cc(OC(F)(F)F)cc(C3CC3)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is QIYSFZUFUMZRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c31-30(32,33)41-23-14-19(13-22(15-23)20-3-4-20)17-34-8-1-2-10-39-11-12-40-28-25-7-9-35-18-26(25)24-6-5-21(29(37)38)16-27(24)36-28/h5-7,9,13-16,18,20,34H,1-4,8,10-12,17H2,(H,37,38).
What are the key properties of 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).