N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride

C32H42Cl2N6O4 — CID 90664753

IUPACN,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl
InChIInChI=1S/C32H40N6O4.2ClH/c1-21(37-27-19-25(41-3)17-23-11-7-13-33-29(23)27)9-5-15-35-31(39)32(40)36-16-6-10-22(2)38-28-20-26(42-4)18-24-12-8-14-34-30(24)28;;/h7-8,11-14,17-22,37-38H,5-6,9-10,15-16H2,1-4H3,(H,35,39)(H,36,40);2*1H
InChIKeyAPDPUUGAYASLJH-UHFFFAOYSA-N
MW645.63 g/mol
LogP5.74
Rot. Bonds14

About N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride

N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride (PubChem CID 90664753) has the molecular formula C32H42Cl2N6O4 and a molecular weight of 645.63 g/mol. Its IUPAC name is N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
PubChem CID90664753
Molecular FormulaC32H42Cl2N6O4
Molecular Weight645.63 g/mol
Exact Mass644.26
IUPAC NameN,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
SMILESCOc1cc(NC(C)CCCNC(=O)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl
InChIInChI=1S/C32H40N6O4.2ClH/c1-21(37-27-19-25(41-3)17-23-11-7-13-33-29(23)27)9-5-15-35-31(39)32(40)36-16-6-10-22(2)38-28-20-26(42-4)18-24-12-8-14-34-30(24)28;;/h7-8,11-14,17-22,37-38H,5-6,9-10,15-16H2,1-4H3,(H,35,39)(H,36,40);2*1H
InChIKeyAPDPUUGAYASLJH-UHFFFAOYSA-N
XLogP5.74
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
N-heptan-2-yl-6-methoxyquinolin-8-amine
CID 70828579
1-(3-hydroxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 134131561
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297
1-[1-(hydroxymethyl)cyclobutyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 135122121
1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 135122058
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 71593216

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride?
The IUPAC name of N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride (CID 90664753) is N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride.
What is the SMILES notation for N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride?
The canonical SMILES for N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride is COc1cc(NC(C)CCCNC(=O)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl.
What is the InChIKey of N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride?
The InChIKey is APDPUUGAYASLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4.2ClH/c1-21(37-27-19-25(41-3)17-23-11-7-13-33-29(23)27)9-5-15-35-31(39)32(40)36-16-6-10-22(2)38-28-20-26(42-4)18-24-12-8-14-34-30(24)28;;/h7-8,11-14,17-22,37-38H,5-6,9-10,15-16H2,1-4H3,(H,35,39)(H,36,40);2*1H.
What are the key properties of N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride?
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride has a molecular weight of 645.63 g/mol, XLogP of 5.74, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride is sourced from PubChem (CID 90664753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).