methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride

C25H40Cl3FN6O3 — CID 169223448

IUPACmethyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride
SMILESCOC(=O)c1cc(NCCCNCCCCNCCCN)c(F)cc1NC(=O)Nc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C25H37FN6O3.3ClH/c1-35-24(33)20-17-23(30-16-8-15-29-13-6-5-12-28-14-7-11-27)21(26)18-22(20)32-25(34)31-19-9-3-2-4-10-19;;;/h2-4,9-10,17-18,28-30H,5-8,11-16,27H2,1H3,(H2,31,32,34);3*1H
InChIKeyDUAJLTQEXADLKG-UHFFFAOYSA-N
MW597.99 g/mol
LogP4.63
Rot. Bonds16

About methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride

methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride (PubChem CID 169223448) has the molecular formula C25H40Cl3FN6O3 and a molecular weight of 597.99 g/mol. Its IUPAC name is methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride.

Molecular Properties

Compound Namemethyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride
PubChem CID169223448
Molecular FormulaC25H40Cl3FN6O3
Molecular Weight597.99 g/mol
Exact Mass596.22
IUPAC Namemethyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride
SMILESCOC(=O)c1cc(NCCCNCCCCNCCCN)c(F)cc1NC(=O)Nc1ccccc1.Cl.Cl.Cl
InChIInChI=1S/C25H37FN6O3.3ClH/c1-35-24(33)20-17-23(30-16-8-15-29-13-6-5-12-28-14-7-11-27)21(26)18-22(20)32-25(34)31-19-9-3-2-4-10-19;;;/h2-4,9-10,17-18,28-30H,5-8,11-16,27H2,1H3,(H2,31,32,34);3*1H
InChIKeyDUAJLTQEXADLKG-UHFFFAOYSA-N
XLogP4.63
TPSA129.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride with MolForge

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Related Compounds

methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-fluorobenzoate
CID 169223575
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
CID 169223495
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
methyl 5-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzoate
CID 134104777
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
4-amino-N-[5-fluoro-2-(phenylcarbamoylamino)phenyl]butanamide
CID 39192900
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride?
The IUPAC name of methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride (CID 169223448) is methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride.
What is the SMILES notation for methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride?
The canonical SMILES for methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride is COC(=O)c1cc(NCCCNCCCCNCCCN)c(F)cc1NC(=O)Nc1ccccc1.Cl.Cl.Cl.
What is the InChIKey of methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride?
The InChIKey is DUAJLTQEXADLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN6O3.3ClH/c1-35-24(33)20-17-23(30-16-8-15-29-13-6-5-12-28-14-7-11-27)21(26)18-22(20)32-25(34)31-19-9-3-2-4-10-19;;;/h2-4,9-10,17-18,28-30H,5-8,11-16,27H2,1H3,(H2,31,32,34);3*1H.
What are the key properties of methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride?
methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride has a molecular weight of 597.99 g/mol, XLogP of 4.63, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-fluoro-2-(phenylcarbamoylamino)benzoate;trihydrochloride is sourced from PubChem (CID 169223448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).