2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C25H34N4O6 — CID 10480565

IUPAC2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NCCCCC(N)C(=O)O
InChIInChI=1S/C19H20N2O4.C6H14N2O2/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;7-4-2-1-3-5(8)6(9)10/h3-9,15H,10-11H2,1-2H3,(H2,20,22);5H,1-4,7-8H2,(H,9,10)
InChIKeyHIVVULIMSDQJNG-UHFFFAOYSA-N
MW486.57 g/mol
LogP1.80
Rot. Bonds11

About 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 10480565) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID10480565
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NCCCCC(N)C(=O)O
InChIInChI=1S/C19H20N2O4.C6H14N2O2/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;7-4-2-1-3-5(8)6(9)10/h3-9,15H,10-11H2,1-2H3,(H2,20,22);5H,1-4,7-8H2,(H,9,10)
InChIKeyHIVVULIMSDQJNG-UHFFFAOYSA-N
XLogP1.80
TPSA171.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
2-amino-4-methylpentanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10457485
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
CID 89063997

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 10480565) is 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc(C(CC(N)=O)N2Cc3ccccc3C2=O)cc1OC.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is HIVVULIMSDQJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C6H14N2O2/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;7-4-2-1-3-5(8)6(9)10/h3-9,15H,10-11H2,1-2H3,(H2,20,22);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 486.57 g/mol, XLogP of 1.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 10480565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).