bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium

C29H39F3N7O3+ — CID 74390430

IUPACbis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCCC(N)C(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-23(11-9-20)42-29(30,31)32)28(41)37-22-18-21-5-2-3-7-25(21)36-19-22/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/p+1
InChIKeyZDHJUTHCVKQYMY-UHFFFAOYSA-O
MW590.67 g/mol
LogP2.27
Rot. Bonds15

About bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium

bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium (PubChem CID 74390430) has the molecular formula C29H39F3N7O3+ and a molecular weight of 590.67 g/mol. Its IUPAC name is bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
PubChem CID74390430
Molecular FormulaC29H39F3N7O3+
Molecular Weight590.67 g/mol
Exact Mass590.31
IUPAC Namebis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCCC(N)C(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-23(11-9-20)42-29(30,31)32)28(41)37-22-18-21-5-2-3-7-25(21)36-19-22/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/p+1
InChIKeyZDHJUTHCVKQYMY-UHFFFAOYSA-O
XLogP2.27
TPSA158.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium 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

c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
Nte-1
CID 91801116
Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Quinolin-2-Yl)methyl]-L-Tyrosinamide
CID 127021019
N-[2-(4-methoxyphenyl)ethyl]quinoline-2-carboxamide
CID 2093012
N-[2-[(2S)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164624962
3-(4-methoxyphenyl)-N-quinolin-3-ylpropanamide
CID 5299704
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide
CID 22862431
N-((R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)picolinamide
CID 24875059
N-(2-(3-(4-methoxyphenyl)-2-oxo-7-((4-(trifluoromethyl)pyridin-2-yl)methylamino)quinoxalin-1(2H)-yl)ethyl)acetamide
CID 44573583
2-[4-(1H-Indol-3-yl)-cyclohexylamino]-2-[1-(trans-4-(trifluoromethoxy)cinnamoyl)piperidin-4-yl]-acetamide
CID 57344221
4-[2-(4-Methoxyphenyl)phenyl]-N-(4-pyridinylmethyl)-1-piperazinehexanamide
CID 71061887

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium (CID 74390430) is bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium is C[N+](CCN)(CCN)CCCC(N)C(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is ZDHJUTHCVKQYMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38F3N7O3/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-23(11-9-20)42-29(30,31)32)28(41)37-22-18-21-5-2-3-7-25(21)36-19-22/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/p+1.
What are the key properties of bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 590.67 g/mol, XLogP of 2.27, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[4-amino-5-oxo-5-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 74390430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).