4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

C27H46N6O2 — CID 167058389

IUPAC4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCNc1c(N)nc2cc(CCCCCN(C)CC(C)(C)COCC(C)(C)CC(N)=O)ccc2c1N
InChIInChI=1S/C27H46N6O2/c1-26(2,15-22(28)34)17-35-18-27(3,4)16-33(6)13-9-7-8-10-19-11-12-20-21(14-19)32-25(30)24(31-5)23(20)29/h11-12,14,31H,7-10,13,15-18H2,1-6H3,(H2,28,34)(H4,29,30,32)
InChIKeyOFUQNLSWJHXGPV-UHFFFAOYSA-N
MW486.71 g/mol
LogP4.03
Rot. Bonds15

About 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide

4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (PubChem CID 167058389) has the molecular formula C27H46N6O2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
PubChem CID167058389
Molecular FormulaC27H46N6O2
Molecular Weight486.71 g/mol
Exact Mass486.37
IUPAC Name4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide
SMILESCNc1c(N)nc2cc(CCCCCN(C)CC(C)(C)COCC(C)(C)CC(N)=O)ccc2c1N
InChIInChI=1S/C27H46N6O2/c1-26(2,15-22(28)34)17-35-18-27(3,4)16-33(6)13-9-7-8-10-19-11-12-20-21(14-19)32-25(30)24(31-5)23(20)29/h11-12,14,31H,7-10,13,15-18H2,1-6H3,(H2,28,34)(H4,29,30,32)
InChIKeyOFUQNLSWJHXGPV-UHFFFAOYSA-N
XLogP4.03
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide with MolForge

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Related Compounds

3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol
CID 155696729
S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
CID 164973843
7-(7,7-dimethyloctyl)-2-(ethylaminomethyl)-1H-pyrrolo[3,2-c]quinolin-4-amine
CID 158027544
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162037190
7-(7,7-dimethyloctyl)-2-propylfuro[3,2-c]quinolin-4-amine
CID 159487559
potassium [1-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentylamino]-1-oxo-3-sulfanylpropan-2-yl]oxy-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]azanide
CID 155696785
5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-[2-(2-carboxyethoxy)ethyl]-dimethylazanium;2-butyl-7-[5-(dimethylamino)pentyl]-3H-imidazo[4,5-c]quinolin-4-amine;tert-butyl 3-(2-iodoethoxy)propanoate
CID 165097216
1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 146731928
[4-(1-aminoisoquinolin-6-yl)-2-methylbutan-2-yl] carbamate
CID 151804979
2-methyl-1-[methyl(4-phenylbutyl)amino]propan-2-ol
CID 110932562
8-[4-tert-butyl-3-(methylsulfonylmethoxy)phenyl]octanamide
CID 141063989
4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane
CID 169185508

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The IUPAC name of 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide (CID 167058389) is 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide.
What is the SMILES notation for 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The canonical SMILES for 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is CNc1c(N)nc2cc(CCCCCN(C)CC(C)(C)COCC(C)(C)CC(N)=O)ccc2c1N.
What is the InChIKey of 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
The InChIKey is OFUQNLSWJHXGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O2/c1-26(2,15-22(28)34)17-35-18-27(3,4)16-33(6)13-9-7-8-10-19-11-12-20-21(14-19)32-25(30)24(31-5)23(20)29/h11-12,14,31H,7-10,13,15-18H2,1-6H3,(H2,28,34)(H4,29,30,32).
What are the key properties of 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide?
4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide has a molecular weight of 486.71 g/mol, XLogP of 4.03, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[2,4-diamino-3-(methylamino)quinolin-7-yl]pentyl-methylamino]-2,2-dimethylpropoxy]-3,3-dimethylbutanamide is sourced from PubChem (CID 167058389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).