N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

C28H27F3N4O2 — CID 46194561

IUPACN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C28H27F3N4O2/c1-34(2)14-4-5-17-15-20(35-18-8-9-19(35)11-10-18)12-13-23(17)33-27(37)21-16-32-24-7-3-6-22(28(29,30)31)25(24)26(21)36/h3,6-7,12-13,15-16,18-19H,8-11,14H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyAIYBNPUAKKIKPQ-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.84
Rot. Bonds4

About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 46194561) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID46194561
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)c1c[nH]c2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C28H27F3N4O2/c1-34(2)14-4-5-17-15-20(35-18-8-9-19(35)11-10-18)12-13-23(17)33-27(37)21-16-32-24-7-3-6-22(28(29,30)31)25(24)26(21)36/h3,6-7,12-13,15-16,18-19H,8-11,14H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyAIYBNPUAKKIKPQ-UHFFFAOYSA-N
XLogP4.84
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 46194561) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is CN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)c1c[nH]c2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is AIYBNPUAKKIKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-34(2)14-4-5-17-15-20(35-18-8-9-19(35)11-10-18)12-13-23(17)33-27(37)21-16-32-24-7-3-6-22(28(29,30)31)25(24)26(21)36/h3,6-7,12-13,15-16,18-19H,8-11,14H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 46194561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).