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

C29H30F3N5O5 — CID 164915265

IUPAC5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)Cc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)42-21-12-18(14-26(33)38)11-19(13-21)16-35-6-1-2-8-40-9-10-41-28-23-5-7-36-17-24(23)22-4-3-20(27(34)39)15-25(22)37-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,38)(H2,34,39)
InChIKeySDKSLRSDCNLLCJ-UHFFFAOYSA-N
MW585.58 g/mol
LogP3.77
Rot. Bonds15

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

5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915265) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915265
Molecular FormulaC29H30F3N5O5
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)Cc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H30F3N5O5/c30-29(31,32)42-21-12-18(14-26(33)38)11-19(13-21)16-35-6-1-2-8-40-9-10-41-28-23-5-7-36-17-24(23)22-4-3-20(27(34)39)15-25(22)37-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,38)(H2,34,39)
InChIKeySDKSLRSDCNLLCJ-UHFFFAOYSA-N
XLogP3.77
TPSA151.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 53.77
H-Bond Donors ≤ 53
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-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915265) is 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)Cc1cc(CNCCCCOCCOc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is SDKSLRSDCNLLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c30-29(31,32)42-21-12-18(14-26(33)38)11-19(13-21)16-35-6-1-2-8-40-9-10-41-28-23-5-7-36-17-24(23)22-4-3-20(27(34)39)15-25(22)37-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,38)(H2,34,39).
What are the key properties of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 585.58 g/mol, XLogP of 3.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethoxy]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).