N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide

C62H70N10O4 — CID 18403985

IUPACN-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide
SMILESO=C(CCC(=O)NCCCN1CCN(CCCNC(=O)CCC(=O)NCCCNc2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1)NCCCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12
InChIInChI=1S/C62H70N10O4/c73-59(65-31-9-29-63-57-43-55(69-53-19-7-5-17-51(53)57)49-23-21-45-13-1-3-15-47(45)41-49)25-27-61(75)67-33-11-35-71-37-39-72(40-38-71)36-12-34-68-62(76)28-26-60(74)66-32-10-30-64-58-44-56(70-54-20-8-6-18-52(54)58)50-24-22-46-14-2-4-16-48(46)42-50/h1-8,13-24,41-44H,9-12,25-40H2,(H,63,69)(H,64,70)(H,65,73)(H,66,74)(H,67,75)(H,68,76)
InChIKeyYIGAULWYDLXYIM-UHFFFAOYSA-N
MW1019.31 g/mol
LogP9.15
Rot. Bonds26

About N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide

N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide (PubChem CID 18403985) has the molecular formula C62H70N10O4 and a molecular weight of 1019.31 g/mol. Its IUPAC name is N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide
PubChem CID18403985
Molecular FormulaC62H70N10O4
Molecular Weight1019.31 g/mol
Exact Mass1018.56
IUPAC NameN-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide
SMILESO=C(CCC(=O)NCCCN1CCN(CCCNC(=O)CCC(=O)NCCCNc2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1)NCCCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12
InChIInChI=1S/C62H70N10O4/c73-59(65-31-9-29-63-57-43-55(69-53-19-7-5-17-51(53)57)49-23-21-45-13-1-3-15-47(45)41-49)25-27-61(75)67-33-11-35-71-37-39-72(40-38-71)36-12-34-68-62(76)28-26-60(74)66-32-10-30-64-58-44-56(70-54-20-8-6-18-52(54)58)50-24-22-46-14-2-4-16-48(46)42-50/h1-8,13-24,41-44H,9-12,25-40H2,(H,63,69)(H,64,70)(H,65,73)(H,66,74)(H,67,75)(H,68,76)
InChIKeyYIGAULWYDLXYIM-UHFFFAOYSA-N
XLogP9.15
TPSA172.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.31
LogP ≤ 59.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide with MolForge

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Related Compounds

N-(3-aminopropyl)-4-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzamide
CID 146475702
2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 73050865
bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
2-(3-methoxyphenyl)-N-[3-[4-[3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]piperazin-1-yl]propyl]quinoline-4-carboxamide
CID 4139661
2-phenyl-N-(2-piperidin-1-ylethyl)quinolin-4-amine;dihydrochloride
CID 45050904
2-[3-[4-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]phenyl]propanoylamino]acetic acid
CID 142467394
2-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)quinolin-4-amine;hydrobromide
CID 45051431
N-methyl-2-naphthalen-2-ylquinolin-4-amine
CID 142840384
N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531954
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009
N-[3-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl-methylamino]propyl]acetamide
CID 175783587

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide?
The IUPAC name of N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide (CID 18403985) is N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide.
What is the SMILES notation for N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide?
The canonical SMILES for N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide is O=C(CCC(=O)NCCCN1CCN(CCCNC(=O)CCC(=O)NCCCNc2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1)NCCCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12.
What is the InChIKey of N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide?
The InChIKey is YIGAULWYDLXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N10O4/c73-59(65-31-9-29-63-57-43-55(69-53-19-7-5-17-51(53)57)49-23-21-45-13-1-3-15-47(45)41-49)25-27-61(75)67-33-11-35-71-37-39-72(40-38-71)36-12-34-68-62(76)28-26-60(74)66-32-10-30-64-58-44-56(70-54-20-8-6-18-52(54)58)50-24-22-46-14-2-4-16-48(46)42-50/h1-8,13-24,41-44H,9-12,25-40H2,(H,63,69)(H,64,70)(H,65,73)(H,66,74)(H,67,75)(H,68,76).
What are the key properties of N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide?
N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide has a molecular weight of 1019.31 g/mol, XLogP of 9.15, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propyl]-N'-[3-[4-[3-[[4-[3-[(2-naphthalen-2-ylquinolin-4-yl)amino]propylamino]-4-oxobutanoyl]amino]propyl]piperazin-1-yl]propyl]butanediamide is sourced from PubChem (CID 18403985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).