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

C30H30F3N3O5 — CID 164915157

IUPAC5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(C3CC3)c1)c1ccncc12
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)41-27-8-3-19(15-24(27)20-4-5-20)17-34-10-1-2-12-39-13-14-40-28-23-9-11-35-18-25(23)22-7-6-21(29(37)38)16-26(22)36-28/h3,6-9,11,15-16,18,20,34H,1-2,4-5,10,12-14,17H2,(H,37,38)
InChIKeyDKFCBLGIHHZPIR-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.22
Rot. Bonds14

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

5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915157) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915157
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(C3CC3)c1)c1ccncc12
InChIInChI=1S/C30H30F3N3O5/c31-30(32,33)41-27-8-3-19(15-24(27)20-4-5-20)17-34-10-1-2-12-39-13-14-40-28-23-9-11-35-18-25(23)22-7-6-21(29(37)38)16-26(22)36-28/h3,6-9,11,15-16,18,20,34H,1-2,4-5,10,12-14,17H2,(H,37,38)
InChIKeyDKFCBLGIHHZPIR-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-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915157) is 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(OCCOCCCCNCc1ccc(OC(F)(F)F)c(C3CC3)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is DKFCBLGIHHZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c31-30(32,33)41-27-8-3-19(15-24(27)20-4-5-20)17-34-10-1-2-12-39-13-14-40-28-23-9-11-35-18-25(23)22-7-6-21(29(37)38)16-26(22)36-28/h3,6-9,11,15-16,18,20,34H,1-2,4-5,10,12-14,17H2,(H,37,38).
What are the key properties of 5-[2-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[[3-cyclopropyl-4-(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-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).