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

C29H29F3N4O5 — CID 164915137

IUPAC5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCOc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)ccc1OC(F)(F)F
InChIInChI=1S/C29H29F3N4O5/c1-39-26-12-18(4-7-25(26)41-29(30,31)32)14-33-9-2-3-11-40-20-16-36(17-20)27-22-8-10-34-15-23(22)21-6-5-19(28(37)38)13-24(21)35-27/h4-8,10,12-13,15,20,33H,2-3,9,11,14,16-17H2,1H3,(H,37,38)
InChIKeyKWDHKMSSYPOWFY-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.16
Rot. Bonds12

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

5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915137) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915137
Molecular FormulaC29H29F3N4O5
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCOc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)ccc1OC(F)(F)F
InChIInChI=1S/C29H29F3N4O5/c1-39-26-12-18(4-7-25(26)41-29(30,31)32)14-33-9-2-3-11-40-20-16-36(17-20)27-22-8-10-34-15-23(22)21-6-5-19(28(37)38)13-24(21)35-27/h4-8,10,12-13,15,20,33H,2-3,9,11,14,16-17H2,1H3,(H,37,38)
InChIKeyKWDHKMSSYPOWFY-UHFFFAOYSA-N
XLogP5.16
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915137) is 5-[3-[4-[[3-methoxy-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-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is COc1cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)ccc1OC(F)(F)F.
What is the InChIKey of 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is KWDHKMSSYPOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-39-26-12-18(4-7-25(26)41-29(30,31)32)14-33-9-2-3-11-40-20-16-36(17-20)27-22-8-10-34-15-23(22)21-6-5-19(28(37)38)13-24(21)35-27/h4-8,10,12-13,15,20,33H,2-3,9,11,14,16-17H2,1H3,(H,37,38).
What are the key properties of 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3-methoxy-4-(trifluoromethoxy)phenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).