4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene

C28H32N4O6 — CID 145256263

IUPAC4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
SMILESC=CC=C.CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCC(=O)NCc3ccc(CN)cc3)c2C1=O
InChIInChI=1S/C24H26N4O6.C4H6/c1-15(5-10-20(30)27-14-29)28-23(32)18-3-2-4-19(22(18)24(28)33)34-13-21(31)26-12-17-8-6-16(11-25)7-9-17;1-3-4-2/h2-4,6-9,14-15H,5,10-13,25H2,1H3,(H,26,31)(H,27,29,30);3-4H,1-2H2
InChIKeyVXWDREVLCDPSGU-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.24
Rot. Bonds12

About 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene

4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene (PubChem CID 145256263) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene.

Molecular Properties

Compound Name4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
PubChem CID145256263
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Name4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
SMILESC=CC=C.CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCC(=O)NCc3ccc(CN)cc3)c2C1=O
InChIInChI=1S/C24H26N4O6.C4H6/c1-15(5-10-20(30)27-14-29)28-23(32)18-3-2-4-19(22(18)24(28)33)34-13-21(31)26-12-17-8-6-16(11-25)7-9-17;1-3-4-2/h2-4,6-9,14-15H,5,10-13,25H2,1H3,(H,26,31)(H,27,29,30);3-4H,1-2H2
InChIKeyVXWDREVLCDPSGU-UHFFFAOYSA-N
XLogP2.24
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane
CID 145382150
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
CID 167048864
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 170639881
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[[4-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]methyl]acetamide
CID 134511289
4-[4-[2-[2-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
CID 174300191
ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
CID 156802752
4-(1,3-dioxo-5-propan-2-ylisoindol-2-yl)-N-formylpentanamide
CID 154684223
N-formyl-4-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]pentanamide
CID 170097464

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene?
The IUPAC name of 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene (CID 145256263) is 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene.
What is the SMILES notation for 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene?
The canonical SMILES for 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene is C=CC=C.CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCC(=O)NCc3ccc(CN)cc3)c2C1=O.
What is the InChIKey of 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene?
The InChIKey is VXWDREVLCDPSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6.C4H6/c1-15(5-10-20(30)27-14-29)28-23(32)18-3-2-4-19(22(18)24(28)33)34-13-21(31)26-12-17-8-6-16(11-25)7-9-17;1-3-4-2/h2-4,6-9,14-15H,5,10-13,25H2,1H3,(H,26,31)(H,27,29,30);3-4H,1-2H2.
What are the key properties of 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene?
4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene has a molecular weight of 520.59 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene is sourced from PubChem (CID 145256263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).