5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

C31H31F3N4O4 — CID 164914962

IUPAC5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3ccc(OC(F)(F)F)c(C4CC4)c3)C1)c1ccncc12
InChIInChI=1S/C31H31F3N4O4/c32-31(33,34)42-28-8-3-19(13-25(28)20-4-5-20)15-35-10-1-2-12-41-22-17-38(18-22)29-24-9-11-36-16-26(24)23-7-6-21(30(39)40)14-27(23)37-29/h3,6-9,11,13-14,16,20,22,35H,1-2,4-5,10,12,15,17-18H2,(H,39,40)
InChIKeyHHGDGVNOHBAHKJ-UHFFFAOYSA-N
MW580.61 g/mol
LogP6.03
Rot. Bonds12

About 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164914962) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164914962
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3ccc(OC(F)(F)F)c(C4CC4)c3)C1)c1ccncc12
InChIInChI=1S/C31H31F3N4O4/c32-31(33,34)42-28-8-3-19(13-25(28)20-4-5-20)15-35-10-1-2-12-41-22-17-38(18-22)29-24-9-11-36-16-26(24)23-7-6-21(30(39)40)14-27(23)37-29/h3,6-9,11,13-14,16,20,22,35H,1-2,4-5,10,12,15,17-18H2,(H,39,40)
InChIKeyHHGDGVNOHBAHKJ-UHFFFAOYSA-N
XLogP6.03
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 56.03
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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Related Compounds

US11866436, Example 168
CID 164915043
US11866436, Example 7
CID 164914982
US11866436, Example 15
CID 164915034
US11866436, Example 88
CID 164915076
US11866436, Example 132
CID 164915166
US11866436, Example 54
CID 164915217
5-(3-Methoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942439
5-(4-Phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942532
5-(3-Phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942533
US11866436, Example 101
CID 164914978
US11866436, Example 149
CID 164914980
US11866436, Example 143
CID 164915026

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164914962) is 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(N1CC(OCCCCNCc3ccc(OC(F)(F)F)c(C4CC4)c3)C1)c1ccncc12.
What is the InChIKey of 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is HHGDGVNOHBAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)42-28-8-3-19(13-25(28)20-4-5-20)15-35-10-1-2-12-41-22-17-38(18-22)29-24-9-11-36-16-26(24)23-7-6-21(30(39)40)14-27(23)37-29/h3,6-9,11,13-14,16,20,22,35H,1-2,4-5,10,12,15,17-18H2,(H,39,40).
What are the key properties of 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 580.61 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3-cyclopropyl-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164914962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).