5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C29H32F3N5O4 — CID 164915172

IUPAC5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(CCO)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C29H32F3N5O4/c30-29(31,32)41-22-14-19(6-10-38)13-20(15-22)17-34-7-1-2-11-40-12-9-36-28-24-5-8-35-18-25(24)23-4-3-21(27(33)39)16-26(23)37-28/h3-5,8,13-16,18,34,38H,1-2,6-7,9-12,17H2,(H2,33,39)(H,36,37)
InChIKeyYXLGGUSAIJYAAD-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.31
Rot. Bonds15

About 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915172) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915172
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(CCO)cc(OC(F)(F)F)c1)c1ccncc12
InChIInChI=1S/C29H32F3N5O4/c30-29(31,32)41-22-14-19(6-10-38)13-20(15-22)17-34-7-1-2-11-40-12-9-36-28-24-5-8-35-18-25(24)23-4-3-21(27(33)39)16-26(23)37-28/h3-5,8,13-16,18,34,38H,1-2,6-7,9-12,17H2,(H2,33,39)(H,36,37)
InChIKeyYXLGGUSAIJYAAD-UHFFFAOYSA-N
XLogP4.31
TPSA131.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.31
H-Bond Donors ≤ 54
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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Related Compounds

US11866436, Example 168
CID 164915043
US11866436, Example 3
CID 164915267
US11866436, Example 7
CID 164914982
US11866436, Example 15
CID 164915034
US11866436, Example 88
CID 164915076
US11866436, Example 175
CID 164915296
US11866436, Example 159
CID 169018110
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
US11866436, Example 142
CID 164914962
US11866436, Example 174
CID 164914965
US11866436, Example 148
CID 164914976

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915172) is 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1cc(CCO)cc(OC(F)(F)F)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is YXLGGUSAIJYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4/c30-29(31,32)41-22-14-19(6-10-38)13-20(15-22)17-34-7-1-2-11-40-12-9-36-28-24-5-8-35-18-25(24)23-4-3-21(27(33)39)16-26(23)37-28/h3-5,8,13-16,18,34,38H,1-2,6-7,9-12,17H2,(H2,33,39)(H,36,37).
What are the key properties of 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 4.31, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).