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

C29H31F3N6O4 — CID 164915244

IUPAC5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)Cc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)42-21-12-18(14-26(33)39)11-19(13-21)16-35-6-1-2-9-41-10-8-37-28-23-5-7-36-17-24(23)22-4-3-20(27(34)40)15-25(22)38-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,39)(H2,34,40)(H,37,38)
InChIKeyUBUPBYVJHDFZSU-UHFFFAOYSA-N
MW584.60 g/mol
LogP3.81
Rot. Bonds15

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

5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915244) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915244
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Name5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)Cc1cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)cc(OC(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)42-21-12-18(14-26(33)39)11-19(13-21)16-35-6-1-2-9-41-10-8-37-28-23-5-7-36-17-24(23)22-4-3-20(27(34)40)15-25(22)38-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,39)(H2,34,40)(H,37,38)
InChIKeyUBUPBYVJHDFZSU-UHFFFAOYSA-N
XLogP3.81
TPSA154.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.81
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[6-(4-methoxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273414
4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121273724
4-[6-(4-morpholin-4-ylbut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
CID 121280705
2-amino-8-methoxy-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444945
2-amino-N-(quinolin-8-ylmethyl)-8-(trifluoromethoxy)quinazoline-4-carboxamide
CID 122444974

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915244) is 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)Cc1cc(CNCCCCOCCNc2nc3cc(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]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is UBUPBYVJHDFZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c30-29(31,32)42-21-12-18(14-26(33)39)11-19(13-21)16-35-6-1-2-9-41-10-8-37-28-23-5-7-36-17-24(23)22-4-3-20(27(34)40)15-25(22)38-28/h3-5,7,11-13,15,17,35H,1-2,6,8-10,14,16H2,(H2,33,39)(H2,34,40)(H,37,38).
What are the key properties of 5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[[3-(2-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 3.81, 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-amino-2-oxoethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).