N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide

C40H54N8O6 — CID 164627794

IUPACN'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide
SMILESCOc1cc(NC(=O)CCC(=O)NCCCNCCCCCCNCCCNC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
InChIInChI=1S/C40H54N8O6/c1-53-31-25-29-11-7-21-45-39(29)33(27-31)47-37(51)15-13-35(49)43-23-9-19-41-17-5-3-4-6-18-42-20-10-24-44-36(50)14-16-38(52)48-34-28-32(54-2)26-30-12-8-22-46-40(30)34/h7-8,11-12,21-22,25-28,41-42H,3-6,9-10,13-20,23-24H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52)
InChIKeyIIBMXVKVXNRSMF-UHFFFAOYSA-N
MW742.92 g/mol
LogP4.69
Rot. Bonds25

About N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide

N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide (PubChem CID 164627794) has the molecular formula C40H54N8O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide.

Molecular Properties

Compound NameN'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide
PubChem CID164627794
Molecular FormulaC40H54N8O6
Molecular Weight742.92 g/mol
Exact Mass742.42
IUPAC NameN'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide
SMILESCOc1cc(NC(=O)CCC(=O)NCCCNCCCCCCNCCCNC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1
InChIInChI=1S/C40H54N8O6/c1-53-31-25-29-11-7-21-45-39(29)33(27-31)47-37(51)15-13-35(49)43-23-9-19-41-17-5-3-4-6-18-42-20-10-24-44-36(50)14-16-38(52)48-34-28-32(54-2)26-30-12-8-22-46-40(30)34/h7-8,11-12,21-22,25-28,41-42H,3-6,9-10,13-20,23-24H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52)
InChIKeyIIBMXVKVXNRSMF-UHFFFAOYSA-N
XLogP4.69
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide with MolForge

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Related Compounds

N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 164615597
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
2-(3-fluorophenoxy)-N-(6-methoxyquinolin-8-yl)acetamide
CID 110715536
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
6-(methylamino)-N-[6-(pyridin-3-ylmethoxy)quinolin-8-yl]hexanamide
CID 143593150
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
6-methoxy-N-(2-methoxyethyl)quinoline-8-carboxamide
CID 175792430
N-(6-methoxyquinolin-8-yl)cyclohexanecarboxamide
CID 684971
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
CID 5160911
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671

Frequently Asked Questions

What is the IUPAC name of N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide?
The IUPAC name of N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide (CID 164627794) is N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide.
What is the SMILES notation for N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide?
The canonical SMILES for N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide is COc1cc(NC(=O)CCC(=O)NCCCNCCCCCCNCCCNC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.
What is the InChIKey of N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide?
The InChIKey is IIBMXVKVXNRSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N8O6/c1-53-31-25-29-11-7-21-45-39(29)33(27-31)47-37(51)15-13-35(49)43-23-9-19-41-17-5-3-4-6-18-42-20-10-24-44-36(50)14-16-38(52)48-34-28-32(54-2)26-30-12-8-22-46-40(30)34/h7-8,11-12,21-22,25-28,41-42H,3-6,9-10,13-20,23-24H2,1-2H3,(H,43,49)(H,44,50)(H,47,51)(H,48,52).
What are the key properties of N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide?
N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide has a molecular weight of 742.92 g/mol, XLogP of 4.69, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-methoxyquinolin-8-yl)-N-[3-[6-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]hexylamino]propyl]butanediamide is sourced from PubChem (CID 164627794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).