3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane

C22H35N3O7 — CID 142491998

IUPAC3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
SMILESCC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=CCCN1C(=O)C=CCCC1=O
InChIInChI=1S/C11H18N2O4.C9H11NO3.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;11-7-3-6-10-8(12)4-1-2-5-9(10)13;1-2/h12H,2-8H2,1H3;1,4,7H,2-3,5-6H2;1-2H3
InChIKeyDHYAVICQCLOXCV-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.68
Rot. Bonds10

About 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane

3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane (PubChem CID 142491998) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane.

Molecular Properties

Compound Name3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
PubChem CID142491998
Molecular FormulaC22H35N3O7
Molecular Weight453.54 g/mol
Exact Mass453.25
IUPAC Name3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
SMILESCC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=CCCN1C(=O)C=CCCC1=O
InChIInChI=1S/C11H18N2O4.C9H11NO3.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;11-7-3-6-10-8(12)4-1-2-5-9(10)13;1-2/h12H,2-8H2,1H3;1,4,7H,2-3,5-6H2;1-2H3
InChIKeyDHYAVICQCLOXCV-UHFFFAOYSA-N
XLogP1.68
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[Methyl(4-oxobutanoyl)amino] 6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoate
CID 130243168
[methyl(4-oxobutanoyl)amino] 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 137446019
(2,5-dioxopyrrolidin-1-yl) 6-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]hexanoate
CID 138739507
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane
CID 153371630
(2,5-dioxopyrrolidin-1-yl) 6-[3-(2,6-dioxo-3H-pyridin-1-yl)propanoylamino]hexanoate
CID 154946064
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 164828674

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The IUPAC name of 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane (CID 142491998) is 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane.
What is the SMILES notation for 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The canonical SMILES for 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane is CC.CNCCCCCC(=O)ON1C(=O)CCC1=O.O=CCCN1C(=O)C=CCCC1=O.
What is the InChIKey of 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
The InChIKey is DHYAVICQCLOXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.C9H11NO3.C2H6/c1-12-8-4-2-3-5-11(16)17-13-9(14)6-7-10(13)15;11-7-3-6-10-8(12)4-1-2-5-9(10)13;1-2/h12H,2-8H2,1H3;1,4,7H,2-3,5-6H2;1-2H3.
What are the key properties of 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane?
3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane has a molecular weight of 453.54 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dioxo-3,4-dihydroazepin-1-yl)propanal;(2,5-dioxopyrrolidin-1-yl) 6-(methylamino)hexanoate;ethane is sourced from PubChem (CID 142491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).